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NCID-ZINC01563933

 MMsINC code: MMs02225676
Type: Neutral
Formula: C27H37N7+2
SMILES:   [nH+]1c2c(ccc(N)c2)c(NCCCC[NH2+]CCCNc2cc(nc3c2ccc(N)c3)C)cc1
C
InChI:   InChI=1/C27H35N7/c1-18-14-24(22-8-6-20(28)16-26(22)33-18)31-12-4-3-10-30-11-5-13-32-25-15-19(2)34-27-17-21(29)7-9-23(25)27/h6-9,14-17,30H,3-5,10-13,28-29H2,1-2H3,(H,31,33)(H,32,34)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.642 g/mol  logS: -4.34123  SlogP: 3.24104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00389967  Sterimol/B1: 1.969  Sterimol/B2: 2.38453  Sterimol/B3: 2.41191
  Sterimol/B4: 9.57303  Sterimol/L: 27.5468 
 
 Surface and Volume Properties
  Accessible surface: 882.913  Positive charged surface: 659.053  Negative charged surface: 211.925  Volume: 486.75
  Hydrophobic surface: 653.883  Hydrophilic surface: 229.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02225678
NCID-ZINC01563933


MMs02225677
NCID-ZINC01563933