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CHEMDIV-ZINC04787874

 MMsINC code: MMs00954486
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C24H25N3O2/c1-16(13-14-17-9-5-4-6-10-17)25-23(28)19-15-26(2)24(29)22-21(19)18-11-7-8-12-20(18)27(22)3/h4-12,15-16H,13-14H2,1-3H3,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.69733  SlogP: 4.10147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805703  Sterimol/B1: 2.21585  Sterimol/B2: 3.69288  Sterimol/B3: 6.23166
  Sterimol/B4: 8.32822  Sterimol/L: 17.9523 
 
 Surface and Volume Properties
  Accessible surface: 673.822  Positive charged surface: 434.543  Negative charged surface: 233.264  Volume: 387.5
  Hydrophobic surface: 605.161  Hydrophilic surface: 68.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.