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ANALYTICONDISCOVERY-ZINC03841280

 MMsINC code: MMs00028074
Type: Neutral
Formula: C25H22N4O4
SMILES:   O(c1ccc(N2C(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)cc1)c1ccccc1
InChI:   InChI=1/C25H22N4O4/c30-23(17-5-4-13-26-16-17)27-18-12-14-28-22(15-18)24(31)29(25(28)32)19-8-10-21(11-9-19)33-20-6-2-1-3-7-20/h1-11,13,16,18,22H,12,14-15H2,(H,27,30)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.475 g/mol  logS: -4.76978  SlogP: 3.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415834  Sterimol/B1: 3.03055  Sterimol/B2: 3.35761  Sterimol/B3: 4.7358
  Sterimol/B4: 5.69052  Sterimol/L: 23.1282 
 
 Surface and Volume Properties
  Accessible surface: 709.087  Positive charged surface: 433.727  Negative charged surface: 275.361  Volume: 405.75
  Hydrophobic surface: 597.525  Hydrophilic surface: 111.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.