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CHEMDIV-ZINC00992971

 MMsINC code: MMs00861189
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(cc(N)c1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H25N3O2/c1-16(18-9-5-3-6-10-18)26-23(28)20-13-21(15-22(25)14-20)24(29)27-17(2)19-11-7-4-8-12-19/h3-17H,25H2,1-2H3,(H,26,28)(H,27,29)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.58824  SlogP: 4.4418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378219  Sterimol/B1: 2.08211  Sterimol/B2: 2.5435  Sterimol/B3: 5.968
  Sterimol/B4: 6.58626  Sterimol/L: 20.7989 
 
 Surface and Volume Properties
  Accessible surface: 707.342  Positive charged surface: 406.633  Negative charged surface: 300.709  Volume: 391.625
  Hydrophobic surface: 540.019  Hydrophilic surface: 167.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.