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CHEMDIV-ZINC04563093

 MMsINC code: MMs00937168
Type: Neutral
Formula: C23H26N6O2
SMILES:   O1CCCC1CNC(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C23H26N6O2/c30-22(27-15-17-5-3-14-31-17)20-16-26-21(19-7-2-1-6-18(19)20)28-10-12-29(13-11-28)23-24-8-4-9-25-23/h1-2,4,6-9,16-17H,3,5,10-15H2,(H,27,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -4.45963  SlogP: 2.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342101  Sterimol/B1: 2.48541  Sterimol/B2: 3.08282  Sterimol/B3: 4.11359
  Sterimol/B4: 9.67979  Sterimol/L: 21.739 
 
 Surface and Volume Properties
  Accessible surface: 717.701  Positive charged surface: 566.135  Negative charged surface: 143.499  Volume: 402
  Hydrophobic surface: 625.094  Hydrophilic surface: 92.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.