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CHEMDIV-ZINC04192701

 MMsINC code: MMs00931852
Type: Neutral
Formula: C24H21N3O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C24H21N3O2/c1-15-10-11-20(25-14-15)26-23(28)21-18-8-4-5-9-19(18)24(29)27-13-12-16-6-2-3-7-17(16)22(21)27/h2-11,14,21-22H,12-13H2,1H3,(H,25,26,28)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -4.64524  SlogP: 3.96099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108318  Sterimol/B1: 2.88797  Sterimol/B2: 4.53979  Sterimol/B3: 6.00301
  Sterimol/B4: 6.49662  Sterimol/L: 15.0772 
 
 Surface and Volume Properties
  Accessible surface: 591.933  Positive charged surface: 377.652  Negative charged surface: 214.281  Volume: 361.25
  Hydrophobic surface: 523.186  Hydrophilic surface: 68.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.