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COMGENEX-ZINC06771047

 MMsINC code: MMs01204014
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(CCNC(=O)CCC(=O)N1CCn2c(ccc2)C1c1ccccc1C)C
InChI:   InChI=1/C21H27N3O3/c1-16-6-3-4-7-17(16)21-18-8-5-12-23(18)13-14-24(21)20(26)10-9-19(25)22-11-15-27-2/h3-8,12,21H,9-11,13-15H2,1-2H3,(H,22,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -2.38488  SlogP: 2.63282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804576  Sterimol/B1: 2.44022  Sterimol/B2: 3.1125  Sterimol/B3: 5.46667
  Sterimol/B4: 8.55678  Sterimol/L: 18.2777 
 
 Surface and Volume Properties
  Accessible surface: 664.61  Positive charged surface: 482.965  Negative charged surface: 181.645  Volume: 369.625
  Hydrophobic surface: 572.268  Hydrophilic surface: 92.342
 
 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.