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PUBCHEM-ZINC03955745

 MMsINC code: MMs03085251
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CC2(CCC1)CCN(C2)CC(C)C
InChI:   InChI=1/C20H30N2O2/c1-16(2)13-21-12-10-20(14-21)9-4-11-22(15-20)19(23)17-5-7-18(24-3)8-6-17/h5-8,16H,4,9-15H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -2.95792  SlogP: 3.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703616  Sterimol/B1: 2.7319  Sterimol/B2: 2.77409  Sterimol/B3: 4.40898
  Sterimol/B4: 7.34969  Sterimol/L: 18.1701 
 
 Surface and Volume Properties
  Accessible surface: 604.824  Positive charged surface: 458.894  Negative charged surface: 145.93  Volume: 348.875
  Hydrophobic surface: 527.914  Hydrophilic surface: 76.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03085252
PUBCHEM-ZINC03955745