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CHEMBRIDGE-ZINC04119593

 MMsINC code: MMs00762078
Type: Neutral
Formula: C20H25NO
SMILES:   OC1CC(NC(C1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-2-9-17-19(22)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-22H,2,9,14H2,1H3/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.47533  SlogP: 4.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116168  Sterimol/B1: 2.58839  Sterimol/B2: 2.79583  Sterimol/B3: 4.29055
  Sterimol/B4: 8.35952  Sterimol/L: 14.4473 
 
 Surface and Volume Properties
  Accessible surface: 546.818  Positive charged surface: 341.93  Negative charged surface: 204.889  Volume: 317
  Hydrophobic surface: 479.069  Hydrophilic surface: 67.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00762079
CHEMBRIDGE-ZINC04119593