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CHEMDIV-ZINC04669221

 MMsINC code: MMs00940774
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1N(CCc2ccc(cc2)C)C(c2c1cccc2)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O2/c1-17-8-10-18(11-9-17)12-14-27-22(20-6-2-3-7-21(20)24(27)29)23(28)26-16-19-5-4-13-25-15-19/h2-11,13,15,22H,12,14,16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.53304  SlogP: 3.80789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395924  Sterimol/B1: 3.28649  Sterimol/B2: 3.47242  Sterimol/B3: 4.03254
  Sterimol/B4: 9.19982  Sterimol/L: 18.5733 
 
 Surface and Volume Properties
  Accessible surface: 691.661  Positive charged surface: 424.8  Negative charged surface: 266.861  Volume: 384.875
  Hydrophobic surface: 606.318  Hydrophilic surface: 85.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.