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CHEMDIV-ZINC04103847

 MMsINC code: MMs00926619
Type: Neutral
Formula: C24H21N3O3
SMILES:   o1cccc1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O3/c1-27-22(19-14-25-20-11-5-4-8-16(19)20)21(17-9-2-3-10-18(17)24(27)29)23(28)26-13-15-7-6-12-30-15/h2-12,14,21-22,25H,13H2,1H3,(H,26,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.23329  SlogP: 4.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23215  Sterimol/B1: 2.08776  Sterimol/B2: 3.99284  Sterimol/B3: 7.83937
  Sterimol/B4: 8.48562  Sterimol/L: 16.3114 
 
 Surface and Volume Properties
  Accessible surface: 661.241  Positive charged surface: 382  Negative charged surface: 275.312  Volume: 378.5
  Hydrophobic surface: 554.827  Hydrophilic surface: 106.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.