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IBS-ZINC02450147

 MMsINC code: MMs01868219
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(CC(O)CN(Cc1ccc(cc1)C)C(C)(C)C)c1c2c([nH]cc2C)ccc1
InChI:   InChI=1/C24H32N2O2/c1-17-9-11-19(12-10-17)14-26(24(3,4)5)15-20(27)16-28-22-8-6-7-21-23(22)18(2)13-25-21/h6-13,20,25,27H,14-16H2,1-5H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -4.80443  SlogP: 5.09154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774385  Sterimol/B1: 2.8766  Sterimol/B2: 3.04595  Sterimol/B3: 5.25965
  Sterimol/B4: 6.77157  Sterimol/L: 19.3489 
 
 Surface and Volume Properties
  Accessible surface: 682.456  Positive charged surface: 439.371  Negative charged surface: 237.715  Volume: 399.875
  Hydrophobic surface: 551.247  Hydrophilic surface: 131.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01868220
IBS-ZINC02450147