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CHEMDIV-ZINC06767382

 MMsINC code: MMs01017021
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(N=C(C2=C1CCCC2)c1ccccc1)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H25N3O2/c1-16-12-13-21(17(2)14-16)25-22(28)15-27-24(29)20-11-7-6-10-19(20)23(26-27)18-8-4-3-5-9-18/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -6.21084  SlogP: 4.35904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112726  Sterimol/B1: 2.1706  Sterimol/B2: 5.58363  Sterimol/B3: 6.60195
  Sterimol/B4: 6.73669  Sterimol/L: 17.2399 
 
 Surface and Volume Properties
  Accessible surface: 676.907  Positive charged surface: 432.357  Negative charged surface: 244.55  Volume: 383.125
  Hydrophobic surface: 603.826  Hydrophilic surface: 73.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.