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CHEMBRIDGE-ZINC01227467

 MMsINC code: MMs00691237
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C(=O)C1CCCN(C1)Cc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C23H28N2O2/c1-3-25-21-10-6-5-9-19(21)20-14-17(11-12-22(20)25)15-24-13-7-8-18(16-24)23(26)27-4-2/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.65837  SlogP: 5.1223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607959  Sterimol/B1: 2.11757  Sterimol/B2: 2.35389  Sterimol/B3: 5.69618
  Sterimol/B4: 8.19399  Sterimol/L: 19.9652 
 
 Surface and Volume Properties
  Accessible surface: 673.664  Positive charged surface: 460.466  Negative charged surface: 202.294  Volume: 378.625
  Hydrophobic surface: 586.834  Hydrophilic surface: 86.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00691238
CHEMBRIDGE-ZINC01227467