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CHEMDIV-ZINC07004066

 MMsINC code: MMs01070278
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(NCCC=1CCCCC=1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C24H28N4O/c1-16-9-11-20(12-10-16)28-23-22(18(3)27-28)21(15-17(2)26-23)24(29)25-14-13-19-7-5-4-6-8-19/h7,9-12,15H,4-6,8,13-14H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -6.57857  SlogP: 4.96606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258797  Sterimol/B1: 3.19174  Sterimol/B2: 3.87173  Sterimol/B3: 4.70561
  Sterimol/B4: 6.35416  Sterimol/L: 22.1271 
 
 Surface and Volume Properties
  Accessible surface: 718.78  Positive charged surface: 484.633  Negative charged surface: 228.449  Volume: 397.5
  Hydrophobic surface: 662.617  Hydrophilic surface: 56.163
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.