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CHEMDIV-ZINC02457419

 MMsINC code: MMs00876377
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(N(C(CC)(C(=O)NC1CCCC1)C)c1ccccc1)c1ncccc1
InChI:   InChI=1/C22H27N3O2/c1-3-22(2,21(27)24-17-11-7-8-12-17)25(18-13-5-4-6-14-18)20(26)19-15-9-10-16-23-19/h4-6,9-10,13-17H,3,7-8,11-12H2,1-2H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.12834  SlogP: 3.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209581  Sterimol/B1: 2.71604  Sterimol/B2: 2.86317  Sterimol/B3: 5.83765
  Sterimol/B4: 7.92019  Sterimol/L: 14.8736 
 
 Surface and Volume Properties
  Accessible surface: 578.848  Positive charged surface: 397.761  Negative charged surface: 181.086  Volume: 365.25
  Hydrophobic surface: 511.803  Hydrophilic surface: 67.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.