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PUBCHEM-ZINC02020810

 MMsINC code: MMs02856132
Type: Neutral
Formula: C15H20N2O
SMILES:   o1c2CCC(Cc2c2c1ccnc2)CCN(C)C
InChI:   InChI=1/C15H20N2O/c1-17(2)8-6-11-3-4-14-12(9-11)13-10-16-7-5-15(13)18-14/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.32165  SlogP: 2.88434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503785  Sterimol/B1: 2.55809  Sterimol/B2: 4.03614  Sterimol/B3: 4.27044
  Sterimol/B4: 4.27404  Sterimol/L: 16.3489 
 
 Surface and Volume Properties
  Accessible surface: 487.386  Positive charged surface: 410.843  Negative charged surface: 71.0942  Volume: 254.25
  Hydrophobic surface: 456.966  Hydrophilic surface: 30.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02856133
PUBCHEM-ZINC02020810