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ENAMINE-ZINC02656442

 MMsINC code: MMs01279266
Type: Neutral
Formula: C21H30N5O3+
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C[NH+]1CCCCC1C)CC
InChI:   InChI=1/C21H29N5O3/c1-3-25(17(27)14-24-12-8-7-9-15(24)2)18-19(22)26(21(29)23-20(18)28)13-16-10-5-4-6-11-16/h4-6,10-11,15H,3,7-9,12-14,22H2,1-2H3,(H,23,28,29)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -3.53528  SlogP: 0.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15974  Sterimol/B1: 2.50837  Sterimol/B2: 3.24933  Sterimol/B3: 5.57451
  Sterimol/B4: 10.2354  Sterimol/L: 14.6043 
 
 Surface and Volume Properties
  Accessible surface: 657.517  Positive charged surface: 461.629  Negative charged surface: 195.888  Volume: 396.875
  Hydrophobic surface: 465.477  Hydrophilic surface: 192.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01279267
ENAMINE-ZINC02656442