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PUBCHEM-ZINC02038069

 MMsINC code: MMs02862403
Type: Neutral
Formula: C21H25N3
SMILES:   [nH]1c2c(cccc2)c(CCN2CCN(CC2)c2ccccc2)c1C
InChI:   InChI=1/C21H25N3/c1-17-19(20-9-5-6-10-21(20)22-17)11-12-23-13-15-24(16-14-23)18-7-3-2-4-8-18/h2-10,22H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -3.79168  SlogP: 3.84099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338035  Sterimol/B1: 2.05433  Sterimol/B2: 3.22312  Sterimol/B3: 3.39897
  Sterimol/B4: 8.05734  Sterimol/L: 18.8094 
 
 Surface and Volume Properties
  Accessible surface: 597.252  Positive charged surface: 398.763  Negative charged surface: 193.495  Volume: 338.125
  Hydrophobic surface: 556.217  Hydrophilic surface: 41.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02862404
PUBCHEM-ZINC02038069