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PUBCHEM-ZINC03707375

 MMsINC code: MMs03052121
Type: Ionized
Formula: C19H24N5+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCc12)-c1ccc(cc1)C#N)CC
InChI:   InChI=1/C19H23N5/c1-2-23-11-8-15(9-12-23)18-17-7-10-21-19(17)24(22-18)16-5-3-14(13-20)4-6-16/h3-6,15,21H,2,7-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -2.99691  SlogP: 1.49415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574405  Sterimol/B1: 2.90313  Sterimol/B2: 4.43849  Sterimol/B3: 4.53865
  Sterimol/B4: 7.90787  Sterimol/L: 17.3581 
 
 Surface and Volume Properties
  Accessible surface: 607.663  Positive charged surface: 435.513  Negative charged surface: 172.149  Volume: 333.375
  Hydrophobic surface: 446.209  Hydrophilic surface: 161.454
 
 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:


MMs03052120
PUBCHEM-ZINC03707375