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NCID-ZINC01561345

 MMsINC code: MMs02223531
Type: Neutral
Formula: C27H35N6+
SMILES:   [nH+]1c2c(ccc(N)c2)c(NCCCCCCCNc2cc(nc3c2ccc(N)c3)C)cc1C
InChI:   InChI=1/C27H34N6/c1-18-14-24(22-10-8-20(28)16-26(22)32-18)30-12-6-4-3-5-7-13-31-25-15-19(2)33-27-17-21(29)9-11-23(25)27/h8-11,14-17H,3-7,12-13,28-29H2,1-2H3,(H,30,32)(H,31,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.619 g/mol  logS: -5.31567  SlogP: 5.45784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00408403  Sterimol/B1: 2.02534  Sterimol/B2: 2.37876  Sterimol/B3: 2.40431
  Sterimol/B4: 9.02437  Sterimol/L: 26.1368 
 
 Surface and Volume Properties
  Accessible surface: 853.411  Positive charged surface: 627.072  Negative charged surface: 213.836  Volume: 463.875
  Hydrophobic surface: 656.758  Hydrophilic surface: 196.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules


MMs02223532
NCID-ZINC01561345