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AURORAFEINCHEMIE-ZINC06648785

 MMsINC code: MMs00477196
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)CCNc1ccccc1C
InChI:   InChI=1/C25H26N4O/c1-18-9-5-6-12-20(18)26-16-15-24(30)27-23(17-19-10-3-2-4-11-19)25-28-21-13-7-8-14-22(21)29-25/h2-14,23,26H,15-17H2,1H3,(H,27,30)(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -5.24509  SlogP: 4.86899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875531  Sterimol/B1: 2.16882  Sterimol/B2: 6.53511  Sterimol/B3: 7.57134
  Sterimol/B4: 8.06931  Sterimol/L: 17.4962 
 
 Surface and Volume Properties
  Accessible surface: 728.694  Positive charged surface: 427.812  Negative charged surface: 300.882  Volume: 404.5
  Hydrophobic surface: 664.96  Hydrophilic surface: 63.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.