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CHEMDIV-ZINC06808934

 MMsINC code: MMs01036446
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(NCc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C27H30N4O/c1-17-11-12-23(15-18(17)2)31-27-26(21(5)30-31)19(3)24(20(4)29-27)13-14-25(32)28-16-22-9-7-6-8-10-22/h6-12,15H,13-14,16H2,1-5H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -7.27035  SlogP: 5.47797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753741  Sterimol/B1: 2.41079  Sterimol/B2: 4.42802  Sterimol/B3: 4.48061
  Sterimol/B4: 9.06289  Sterimol/L: 21.3446 
 
 Surface and Volume Properties
  Accessible surface: 783.174  Positive charged surface: 467.117  Negative charged surface: 309.806  Volume: 440.125
  Hydrophobic surface: 714.871  Hydrophilic surface: 68.303
 
 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.