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PUBCHEM-ZINC00239311

 MMsINC code: MMs02644163
Type: Neutral
Formula: C19H25N3O
SMILES:   O(C)c1ccc(CN2CCN(CC2)c2ncccc2)c(C)c1C
InChI:   InChI=1/C19H25N3O/c1-15-16(2)18(23-3)8-7-17(15)14-21-10-12-22(13-11-21)19-6-4-5-9-20-19/h4-9H,10-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.86481  SlogP: 3.29564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112954  Sterimol/B1: 2.07179  Sterimol/B2: 3.49692  Sterimol/B3: 4.82125
  Sterimol/B4: 7.10635  Sterimol/L: 16.9761 
 
 Surface and Volume Properties
  Accessible surface: 577.991  Positive charged surface: 451.978  Negative charged surface: 126.013  Volume: 327.375
  Hydrophobic surface: 546.178  Hydrophilic surface: 31.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02644164
PUBCHEM-ZINC00239311