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NIH-ZINC04355451

 MMsINC code: MMs02534551
Type: Neutral
Formula: C25H32N4O4
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H32N4O4/c1-18(30)27-23(16-19-8-10-22(33-2)11-9-19)24(31)28-21-12-14-29(15-13-21)25(32)26-17-20-6-4-3-5-7-20/h3-11,21,23H,12-17H2,1-2H3,(H,26,32)(H,27,30)(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.555 g/mol  logS: -4.05087  SlogP: 2.49917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071667  Sterimol/B1: 2.27157  Sterimol/B2: 2.56302  Sterimol/B3: 7.11676
  Sterimol/B4: 8.23999  Sterimol/L: 23.0277 
 
 Surface and Volume Properties
  Accessible surface: 793.584  Positive charged surface: 548.135  Negative charged surface: 245.448  Volume: 444.5
  Hydrophobic surface: 676.94  Hydrophilic surface: 116.644
 
 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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Ions/Tautomers related molecules: no related molecules available.