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PUBCHEM-ZINC02596439

 MMsINC code: MMs02905325
Type: Neutral
Formula: C20H25N3
SMILES:   [nH]1c2c(cc(N3CCN(CC3)C)cc2C(C)C)c2c1cccc2
InChI:   InChI=1/C20H25N3/c1-14(2)17-12-15(23-10-8-22(3)9-11-23)13-18-16-6-4-5-7-19(16)21-20(17)18/h4-7,12-14,21H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -4.68651  SlogP: 4.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553382  Sterimol/B1: 2.40262  Sterimol/B2: 2.49438  Sterimol/B3: 4.82943
  Sterimol/B4: 10.0139  Sterimol/L: 15.6797 
 
 Surface and Volume Properties
  Accessible surface: 578.773  Positive charged surface: 416.944  Negative charged surface: 149.861  Volume: 324.75
  Hydrophobic surface: 509.707  Hydrophilic surface: 69.066
 
 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


MMs02905326
PUBCHEM-ZINC02596439