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NCID-ZINC04783033

 MMsINC code: MMs02405494
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C(N1CC(CCC1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-16-9-8-14-21(15-16)19(17-10-4-2-5-11-17)20(22)18-12-6-3-7-13-18/h2-7,10-13,16,19-20,22H,8-9,14-15H2,1H3/t16-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.77761  SlogP: 4.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118635  Sterimol/B1: 3.33747  Sterimol/B2: 3.35817  Sterimol/B3: 3.8937
  Sterimol/B4: 7.71625  Sterimol/L: 14.0824 
 
 Surface and Volume Properties
  Accessible surface: 534.247  Positive charged surface: 360.509  Negative charged surface: 173.739  Volume: 318.75
  Hydrophobic surface: 486.129  Hydrophilic surface: 48.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02405495
NCID-ZINC04783033