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PUBCHEM-ZINC03801116

 MMsINC code: MMs03076678
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(=O)c1ccccc1-c1ccccc1)CCCN(CC)CC
InChI:   InChI=1/C20H25NO2/c1-3-21(4-2)15-10-16-23-20(22)19-14-9-8-13-18(19)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.94707  SlogP: 4.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690335  Sterimol/B1: 1.969  Sterimol/B2: 4.85422  Sterimol/B3: 6.03324
  Sterimol/B4: 7.07598  Sterimol/L: 15.9875 
 
 Surface and Volume Properties
  Accessible surface: 622.995  Positive charged surface: 421.887  Negative charged surface: 198.233  Volume: 332.375
  Hydrophobic surface: 557.567  Hydrophilic surface: 65.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03076679
PUBCHEM-ZINC03801116