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PUBCHEM-ZINC01591114

 MMsINC code: MMs02815597
Type: Neutral
Formula: C21H21N3O
SMILES:   O=C(Nc1c2CCCCCc2nc2c1cccc2)Nc1ccccc1
InChI:   InChI=1/C21H21N3O/c25-21(22-15-9-3-1-4-10-15)24-20-16-11-5-2-6-13-18(16)23-19-14-8-7-12-17(19)20/h1,3-4,7-10,12,14H,2,5-6,11,13H2,(H2,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -5.44462  SlogP: 5.14764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104657  Sterimol/B1: 3.28217  Sterimol/B2: 4.47863  Sterimol/B3: 6.32176
  Sterimol/B4: 6.37664  Sterimol/L: 15.2292 
 
 Surface and Volume Properties
  Accessible surface: 580.888  Positive charged surface: 365.215  Negative charged surface: 211.242  Volume: 325.625
  Hydrophobic surface: 523.047  Hydrophilic surface: 57.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.