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PUBCHEM-ZINC02017654

 MMsINC code: MMs02853379
Type: Neutral
Formula: C21H25NO
SMILES:   Oc1cc2c(C3NCCCC3C2c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C21H25NO/c1-13(2)14-5-7-15(8-6-14)20-18-4-3-11-22-21(18)17-10-9-16(23)12-19(17)20/h5-10,12-13,18,20-23H,3-4,11H2,1-2H3/t18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.72283  SlogP: 4.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103664  Sterimol/B1: 3.31129  Sterimol/B2: 3.99535  Sterimol/B3: 5.5221
  Sterimol/B4: 6.48556  Sterimol/L: 14.4502 
 
 Surface and Volume Properties
  Accessible surface: 566.588  Positive charged surface: 403.406  Negative charged surface: 163.182  Volume: 322
  Hydrophobic surface: 453.313  Hydrophilic surface: 113.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02853380
PUBCHEM-ZINC02017654