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PUBCHEM-ZINC01997321

 MMsINC code: MMs02840014
Type: Neutral
Formula: C21H25NO
SMILES:   O(C1CC2N(C(C1)CCC2)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO/c1-3-8-17(9-4-1)16-22-18-10-7-11-19(22)15-21(14-18)23-20-12-5-2-6-13-20/h1-6,8-9,12-13,18-19,21H,7,10-11,14-16H2/t18-,19+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.40758  SlogP: 4.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103301  Sterimol/B1: 3.42485  Sterimol/B2: 3.91931  Sterimol/B3: 4.11347
  Sterimol/B4: 6.22294  Sterimol/L: 16.9424 
 
 Surface and Volume Properties
  Accessible surface: 562.257  Positive charged surface: 360.689  Negative charged surface: 201.568  Volume: 321.625
  Hydrophobic surface: 552.681  Hydrophilic surface: 9.5759999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02840015
PUBCHEM-ZINC01997321