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CHEMBRIDGE-ZINC03002273

 MMsINC code: MMs00750636
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCNCC=C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-4-14-21-15-16-22-19-12-10-18(11-13-19)20(2,3)17-8-6-5-7-9-17/h4-13,21H,1,14-16H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.84525  SlogP: 4.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642436  Sterimol/B1: 2.37681  Sterimol/B2: 2.81732  Sterimol/B3: 4.66003
  Sterimol/B4: 6.90443  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 601.8  Positive charged surface: 396.675  Negative charged surface: 205.125  Volume: 326
  Hydrophobic surface: 492.753  Hydrophilic surface: 109.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00750637
CHEMBRIDGE-ZINC03002273