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PUBCHEM-ZINC06268688

 MMsINC code: MMs03649511
Type: Ionized
Formula: C18H20N3O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccncc1C
InChI:   InChI=1/C18H19N3O/c1-11-10-19-7-5-13(11)17-18-14(6-8-20-17)15-9-12(22-2)3-4-16(15)21-18/h3-5,7,9-10,17,20-21H,6,8H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -2.44829  SlogP: 2.18429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979294  Sterimol/B1: 2.26584  Sterimol/B2: 3.82196  Sterimol/B3: 5.88163
  Sterimol/B4: 6.25517  Sterimol/L: 15.9739 
 
 Surface and Volume Properties
  Accessible surface: 541.52  Positive charged surface: 415.733  Negative charged surface: 120.782  Volume: 294.875
  Hydrophobic surface: 462.957  Hydrophilic surface: 78.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03649510
PUBCHEM-ZINC06268688