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CHEMDIV-ZINC04767925

 MMsINC code: MMs00953084
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1cccnc1)C1CCCCC1
InChI:   InChI=1/C23H24N4O2/c1-15-20(22(28)29-17-9-3-2-4-10-17)21(16-8-7-13-24-14-16)27-19-12-6-5-11-18(19)26-23(27)25-15/h5-8,11-14,17,21H,2-4,9-10H2,1H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.22302  SlogP: 4.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168015  Sterimol/B1: 2.15804  Sterimol/B2: 3.06237  Sterimol/B3: 6.24296
  Sterimol/B4: 8.87525  Sterimol/L: 16.8719 
 
 Surface and Volume Properties
  Accessible surface: 641.113  Positive charged surface: 431.03  Negative charged surface: 210.083  Volume: 380
  Hydrophobic surface: 548.227  Hydrophilic surface: 92.886
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.