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ASINEX-ZINC01360871

 MMsINC code: MMs00246310
Type: Neutral
Formula: C23H34N4O
SMILES:   O=C(N(CCc1[nH]c2cc(C)c(cc2n1)C)C1CCCC1)NC1CCCCC1
InChI:   InChI=1/C23H34N4O/c1-16-14-20-21(15-17(16)2)26-22(25-20)12-13-27(19-10-6-7-11-19)23(28)24-18-8-4-3-5-9-18/h14-15,18-19H,3-13H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -4.95413  SlogP: 5.00911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563682  Sterimol/B1: 2.73417  Sterimol/B2: 4.45588  Sterimol/B3: 4.50593
  Sterimol/B4: 7.33516  Sterimol/L: 19.4523 
 
 Surface and Volume Properties
  Accessible surface: 699.433  Positive charged surface: 504.009  Negative charged surface: 195.424  Volume: 398.625
  Hydrophobic surface: 633.832  Hydrophilic surface: 65.601
 
 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.