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IBS-ZINC02256579

 MMsINC code: MMs01816543
Type: Neutral
Formula: C24H23N5O2
SMILES:   O=C(C)c1ccc(-n2c3nc4c(nc3c(C(=O)NC3CCCC3)c2N)cccc4)cc1
InChI:   InChI=1/C24H23N5O2/c1-14(30)15-10-12-17(13-11-15)29-22(25)20(24(31)26-16-6-2-3-7-16)21-23(29)28-19-9-5-4-8-18(19)27-21/h4-5,8-13,16H,2-3,6-7,25H2,1H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -5.81673  SlogP: 4.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497946  Sterimol/B1: 3.46968  Sterimol/B2: 3.78969  Sterimol/B3: 3.87238
  Sterimol/B4: 9.78712  Sterimol/L: 18.5343 
 
 Surface and Volume Properties
  Accessible surface: 710.91  Positive charged surface: 440.129  Negative charged surface: 270.781  Volume: 394.75
  Hydrophobic surface: 555.403  Hydrophilic surface: 155.507
 
 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.