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CHEMBRIDGE-ZINC02868688

 MMsINC code: MMs00729905
Type: Neutral
Formula: C23H23N3O5
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(NC(=O)c3ccc(NC(=O)CC)cc3)c2)C1=O
InChI:   InChI=1/C23H23N3O5/c1-2-20(27)24-15-7-5-14(6-8-15)21(28)25-16-9-10-18-19(12-16)23(30)26(22(18)29)13-17-4-3-11-31-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,27)(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.01096  SlogP: 3.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160787  Sterimol/B1: 2.53198  Sterimol/B2: 4.09997  Sterimol/B3: 5.09051
  Sterimol/B4: 5.13971  Sterimol/L: 23.3967 
 
 Surface and Volume Properties
  Accessible surface: 724.634  Positive charged surface: 473.231  Negative charged surface: 251.404  Volume: 390.875
  Hydrophobic surface: 544.144  Hydrophilic surface: 180.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.