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PUBCHEM-ZINC02714828

 MMsINC code: MMs02911820
Type: Neutral
Formula: C24H26N4O
SMILES:   O(C(C)C)CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H26N4O/c1-18(2)29-15-9-14-25-23-22-21(19-10-5-3-6-11-19)16-28(24(22)27-17-26-23)20-12-7-4-8-13-20/h3-8,10-13,16-18H,9,14-15H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -7.0655  SlogP: 5.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364476  Sterimol/B1: 2.10733  Sterimol/B2: 4.46064  Sterimol/B3: 4.59873
  Sterimol/B4: 7.80271  Sterimol/L: 20.8481 
 
 Surface and Volume Properties
  Accessible surface: 708.854  Positive charged surface: 474.781  Negative charged surface: 228.71  Volume: 398
  Hydrophobic surface: 592.511  Hydrophilic surface: 116.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.