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IBS-ZINC05026603

 MMsINC code: MMs01914677
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(=O)C(C2NCCc3c2cccc3)C(=O)NC1=O
InChI:   InChI=1/C23H25N3O5/c1-30-17-8-7-14(13-18(17)31-2)10-12-26-22(28)19(21(27)25-23(26)29)20-16-6-4-3-5-15(16)9-11-24-20/h3-8,13,19-20,24H,9-12H2,1-2H3,(H,25,27,29)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -3.82712  SlogP: 1.92334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070875  Sterimol/B1: 3.71416  Sterimol/B2: 4.17063  Sterimol/B3: 5.29552
  Sterimol/B4: 6.85418  Sterimol/L: 20.6101 
 
 Surface and Volume Properties
  Accessible surface: 685.984  Positive charged surface: 490.98  Negative charged surface: 195.004  Volume: 391.75
  Hydrophobic surface: 552.589  Hydrophilic surface: 133.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.