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CHEMDIV-ZINC02715242

 MMsINC code: MMs00885480
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCCO)-c2ccccc2)cc1
InChI:   InChI=1/C23H24N4O2/c1-2-29-19-11-9-18(10-12-19)27-15-20(17-7-4-3-5-8-17)21-22(24-13-6-14-28)25-16-26-23(21)27/h3-5,7-12,15-16,28H,2,6,13-14H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.44349  SlogP: 4.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291246  Sterimol/B1: 3.10017  Sterimol/B2: 3.67689  Sterimol/B3: 4.93979
  Sterimol/B4: 6.7645  Sterimol/L: 21.0703 
 
 Surface and Volume Properties
  Accessible surface: 693.123  Positive charged surface: 475.912  Negative charged surface: 212.288  Volume: 386.125
  Hydrophobic surface: 538.545  Hydrophilic surface: 154.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.