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CHEMDIV-ZINC06782046

 MMsINC code: MMs01022190
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(C(C)C)CCCNC(=O)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1
InChI:   InChI=1/C27H32N2O2/c1-20(2)31-18-8-17-28-27(30)22-13-15-24(16-14-22)29-25-12-7-6-11-23(25)19-26(29)21-9-4-3-5-10-21/h3-5,9-10,13-16,19-20H,6-8,11-12,17-18H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.17492  SlogP: 5.56794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356059  Sterimol/B1: 2.57167  Sterimol/B2: 4.59042  Sterimol/B3: 5.2346
  Sterimol/B4: 9.13018  Sterimol/L: 20.8438 
 
 Surface and Volume Properties
  Accessible surface: 770.589  Positive charged surface: 534.303  Negative charged surface: 236.285  Volume: 434
  Hydrophobic surface: 668.853  Hydrophilic surface: 101.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.