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CHEMDIV-ZINC04909864

 MMsINC code: MMs00964130
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C24H27N3O2/c1-16-7-3-5-9-21(16)27-24(28)20-15-23(26-22-10-6-4-8-19(20)22)25-17-11-13-18(29-2)14-12-17/h4,6,8,10-16,21H,3,5,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.77442  SlogP: 5.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653322  Sterimol/B1: 2.05228  Sterimol/B2: 4.00086  Sterimol/B3: 6.78304
  Sterimol/B4: 8.14827  Sterimol/L: 18.5219 
 
 Surface and Volume Properties
  Accessible surface: 677.327  Positive charged surface: 458.258  Negative charged surface: 213.89  Volume: 390.875
  Hydrophobic surface: 595.246  Hydrophilic surface: 82.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.