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PUBCHEM-ZINC03697454

 MMsINC code: MMs03047060
Type: Ionized
Formula: C20H26N5+
SMILES:   [NH+]1(CCCCC1)Cc1nn(c2NCCCCc12)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H25N5/c21-14-16-7-9-17(10-8-16)25-20-18(6-2-3-11-22-20)19(23-25)15-24-12-4-1-5-13-24/h7-10,22H,1-6,11-13,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -3.33898  SlogP: 2.32735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101351  Sterimol/B1: 2.71549  Sterimol/B2: 3.05994  Sterimol/B3: 4.64326
  Sterimol/B4: 9.57526  Sterimol/L: 16.8854 
 
 Surface and Volume Properties
  Accessible surface: 616.534  Positive charged surface: 456.669  Negative charged surface: 159.865  Volume: 348.625
  Hydrophobic surface: 495.137  Hydrophilic surface: 121.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03047059
PUBCHEM-ZINC03697454