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CHEMDIV-ZINC05142336

 MMsINC code: MMs00991584
Type: Neutral
Formula: C21H26N2O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C21H26N2O2/c1-15-8-6-11-18(16(15)2)22-20(24)14-23-13-7-12-19(23)21(25)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,15-16,18H,6,8,11,14H2,1-2H3,(H,22,24)/t15-,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.30854  SlogP: 3.9264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653949  Sterimol/B1: 3.64032  Sterimol/B2: 3.84194  Sterimol/B3: 4.44205
  Sterimol/B4: 6.12557  Sterimol/L: 17.182 
 
 Surface and Volume Properties
  Accessible surface: 613.228  Positive charged surface: 394.161  Negative charged surface: 219.067  Volume: 348.625
  Hydrophobic surface: 508.558  Hydrophilic surface: 104.67
 
 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: no related molecules available.