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ENAMINE-ZINC03452638

 MMsINC code: MMs01451728
Type: Tautomer
Formula: C25H26N4O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)Cn2c3c(nc2NCC(O)C)cccc3)cc1
InChI:   InChI=1/C25H26N4O3/c1-18(30)15-26-25-28-22-9-5-6-10-23(22)29(25)16-24(31)27-20-11-13-21(14-12-20)32-17-19-7-3-2-4-8-19/h2-14,18,30H,15-17H2,1H3,(H,26,28)(H,27,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -6.03617  SlogP: 4.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651873  Sterimol/B1: 2.45109  Sterimol/B2: 3.26688  Sterimol/B3: 5.29708
  Sterimol/B4: 11.8899  Sterimol/L: 19.9274 
 
 Surface and Volume Properties
  Accessible surface: 775.702  Positive charged surface: 480.488  Negative charged surface: 295.214  Volume: 421.25
  Hydrophobic surface: 630.222  Hydrophilic surface: 145.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01451727
ENAMINE-ZINC03452638