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CHEMDIV-ZINC04034983

 MMsINC code: MMs00923472
Type: Neutral
Formula: C24H29N5O3
SMILES:   o1cccc1CNC(=O)CCC(=O)Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1
InChI:   InChI=1/C24H29N5O3/c1-17-14-22(29-11-9-28(2)10-12-29)27-21-6-5-18(15-20(17)21)26-24(31)8-7-23(30)25-16-19-4-3-13-32-19/h3-6,13-15H,7-12,16H2,1-2H3,(H,25,30)(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.528 g/mol  logS: -4.39071  SlogP: 3.18952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174417  Sterimol/B1: 2.43596  Sterimol/B2: 2.86898  Sterimol/B3: 4.29456
  Sterimol/B4: 7.59857  Sterimol/L: 24.7362 
 
 Surface and Volume Properties
  Accessible surface: 771.883  Positive charged surface: 552.505  Negative charged surface: 214.709  Volume: 425.125
  Hydrophobic surface: 636.868  Hydrophilic surface: 135.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00923473
CHEMDIV-ZINC04034983