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IBS-ZINC02417914

 MMsINC code: MMs01857439
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCCC
InChI:   InChI=1/C23H24N4O2/c1-4-5-11-27-22-19(14-16-10-9-15(2)12-20(16)24-22)21(26-27)25-23(28)17-7-6-8-18(13-17)29-3/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -7.23696  SlogP: 5.22032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211105  Sterimol/B1: 2.1165  Sterimol/B2: 2.41943  Sterimol/B3: 4.36824
  Sterimol/B4: 12.0229  Sterimol/L: 19.8657 
 
 Surface and Volume Properties
  Accessible surface: 702.087  Positive charged surface: 467.121  Negative charged surface: 225.129  Volume: 384.125
  Hydrophobic surface: 599.639  Hydrophilic surface: 102.448
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.