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CHEMDIV-ZINC06803463

 MMsINC code: MMs01030617
Type: Neutral
Formula: C24H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCC1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C24H26N2O2/c1-2-17-11-13-18(14-12-17)16-26-22-10-6-5-9-20(22)21(23(26)24(27)28)15-25-19-7-3-4-8-19/h2,5-6,9-14,19,25H,1,3-4,7-8,15-16H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -5.25212  SlogP: 5.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751547  Sterimol/B1: 2.14669  Sterimol/B2: 4.47238  Sterimol/B3: 6.015
  Sterimol/B4: 6.80748  Sterimol/L: 18.6563 
 
 Surface and Volume Properties
  Accessible surface: 657.425  Positive charged surface: 407.854  Negative charged surface: 245.059  Volume: 382.75
  Hydrophobic surface: 526.992  Hydrophilic surface: 130.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.