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IBS-ZINC02440700

 MMsINC code: MMs01865330
Type: Neutral
Formula: C24H25N5O2
SMILES:   o1c2c(nc(nc2Nc2ccc(N3CCN(CC3)C(=O)C)cc2)CC)c2c1cccc2
InChI:   InChI=1/C24H25N5O2/c1-3-21-26-22-19-6-4-5-7-20(19)31-23(22)24(27-21)25-17-8-10-18(11-9-17)29-14-12-28(13-15-29)16(2)30/h4-11H,3,12-15H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.82438  SlogP: 4.35047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299187  Sterimol/B1: 2.36304  Sterimol/B2: 2.51903  Sterimol/B3: 4.81823
  Sterimol/B4: 9.00132  Sterimol/L: 21.8164 
 
 Surface and Volume Properties
  Accessible surface: 714.532  Positive charged surface: 476.986  Negative charged surface: 231.558  Volume: 399.125
  Hydrophobic surface: 583.678  Hydrophilic surface: 130.854
 
 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.