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CHEMDIV-ZINC04563086

 MMsINC code: MMs00937164
Type: Neutral
Formula: C24H28N6O
SMILES:   O=C(NC1CCCCC1)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C24H28N6O/c31-23(28-18-7-2-1-3-8-18)21-17-27-22(20-10-5-4-9-19(20)21)29-13-15-30(16-14-29)24-25-11-6-12-26-24/h4-6,9-12,17-18H,1-3,7-8,13-16H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.529 g/mol  logS: -5.23575  SlogP: 3.4139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391251  Sterimol/B1: 2.4585  Sterimol/B2: 3.2741  Sterimol/B3: 3.99883
  Sterimol/B4: 8.44949  Sterimol/L: 21.9994 
 
 Surface and Volume Properties
  Accessible surface: 714.124  Positive charged surface: 555.157  Negative charged surface: 149.804  Volume: 407.375
  Hydrophobic surface: 641.941  Hydrophilic surface: 72.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.