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CHEMDIV-ZINC04936229

 MMsINC code: MMs00970947
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(NC(C)c1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C27H30N4O/c1-17-11-13-23(14-12-17)31-27-26(21(5)30-31)18(2)24(20(4)29-27)15-16-25(32)28-19(3)22-9-7-6-8-10-22/h6-14,19H,15-16H2,1-5H3,(H,28,32)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -7.12364  SlogP: 5.55965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714894  Sterimol/B1: 2.51103  Sterimol/B2: 4.10306  Sterimol/B3: 5.14573
  Sterimol/B4: 8.595  Sterimol/L: 22.1564 
 
 Surface and Volume Properties
  Accessible surface: 776.727  Positive charged surface: 458.482  Negative charged surface: 311.994  Volume: 439.5
  Hydrophobic surface: 707.554  Hydrophilic surface: 69.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.