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NIH-ZINC04099697

 MMsINC code: MMs02531088
Type: Neutral
Formula: C26H29N5O4
SMILES:   O(C)c1cc(NC(=O)CN2CCN(CC2)c2ncccc2)c(OC)cc1NC(=O)c1ccccc1
InChI:   InChI=1/C26H29N5O4/c1-34-22-17-21(29-26(33)19-8-4-3-5-9-19)23(35-2)16-20(22)28-25(32)18-30-12-14-31(15-13-30)24-10-6-7-11-27-24/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,32)(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.549 g/mol  logS: -4.47932  SlogP: 3.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290219  Sterimol/B1: 2.53262  Sterimol/B2: 3.0081  Sterimol/B3: 4.78284
  Sterimol/B4: 9.38286  Sterimol/L: 23.624 
 
 Surface and Volume Properties
  Accessible surface: 801.32  Positive charged surface: 608.273  Negative charged surface: 193.047  Volume: 454.25
  Hydrophobic surface: 707.534  Hydrophilic surface: 93.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02531089
NIH-ZINC04099697