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COMGENEX-ZINC06835144

 MMsINC code: MMs01214019
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CC(CCC2)C)C(=O)NCCOC
InChI:   InChI=1/C21H30N2O4/c1-15-7-6-10-21(13-15)23(20(25)17-9-5-4-8-16(17)2)18(14-27-21)19(24)22-11-12-26-3/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3,(H,22,24)/t15-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.54795  SlogP: 2.50502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142312  Sterimol/B1: 2.91909  Sterimol/B2: 3.33692  Sterimol/B3: 5.12939
  Sterimol/B4: 7.98231  Sterimol/L: 15.5441 
 
 Surface and Volume Properties
  Accessible surface: 599.071  Positive charged surface: 463.821  Negative charged surface: 135.251  Volume: 368.125
  Hydrophobic surface: 541.337  Hydrophilic surface: 57.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.