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PUBCHEM-ZINC05558542

 MMsINC code: MMs03306651
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)C1C2CC(C1)CC2
InChI:   InChI=1/C20H30N2O2/c1-23-18-6-5-17(20(13-18)24-2)14-21-7-9-22(10-8-21)19-12-15-3-4-16(19)11-15/h5-6,13,15-16,19H,3-4,7-12,14H2,1-2H3/t15-,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -2.97469  SlogP: 3.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869565  Sterimol/B1: 2.12389  Sterimol/B2: 3.22517  Sterimol/B3: 4.6657
  Sterimol/B4: 8.27269  Sterimol/L: 16.9633 
 
 Surface and Volume Properties
  Accessible surface: 609.348  Positive charged surface: 517.641  Negative charged surface: 91.7066  Volume: 344.125
  Hydrophobic surface: 591.001  Hydrophilic surface: 18.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03306652
PUBCHEM-ZINC05558542