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CHEMDIV-ZINC04787019

 MMsINC code: MMs00953840
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(N1CCCCC1)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C24H26N4O/c1-16-10-12-18(13-11-16)22-21(23(29)27-14-6-3-7-15-27)17(2)25-24-26-19-8-4-5-9-20(19)28(22)24/h4-5,8-13,22H,3,6-7,14-15H2,1-2H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -5.8965  SlogP: 4.74162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289983  Sterimol/B1: 2.33616  Sterimol/B2: 4.41201  Sterimol/B3: 5.77175
  Sterimol/B4: 10.7402  Sterimol/L: 13.5463 
 
 Surface and Volume Properties
  Accessible surface: 636.03  Positive charged surface: 413.522  Negative charged surface: 222.507  Volume: 386.375
  Hydrophobic surface: 565.919  Hydrophilic surface: 70.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.