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PUBCHEM-ZINC06187886

 MMsINC code: MMs03589097
Type: Ionized
Formula: C20H24N3+
SMILES:   [NH2+](Cc1cn[nH]c1-c1cc(C)c(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C20H23N3/c1-14-4-7-17(8-5-14)11-21-12-19-13-22-23-20(19)18-9-6-15(2)16(3)10-18/h4-10,13,21H,11-12H2,1-3H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -5.12187  SlogP: 3.79836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187603  Sterimol/B1: 3.49222  Sterimol/B2: 4.87346  Sterimol/B3: 5.78747
  Sterimol/B4: 6.32059  Sterimol/L: 14.2501 
 
 Surface and Volume Properties
  Accessible surface: 578.152  Positive charged surface: 395.039  Negative charged surface: 183.114  Volume: 331.75
  Hydrophobic surface: 497.097  Hydrophilic surface: 81.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03589096
PUBCHEM-ZINC06187886