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IBS-ZINC05203871

 MMsINC code: MMs01929202
Type: Neutral
Formula: C23H23N5O
SMILES:   O=C(Nc1ccc(NC=2n3ncc(c3N=C(C=2)CCC)-c2ccccc2)cc1)C
InChI:   InChI=1/C23H23N5O/c1-3-7-20-14-22(26-19-12-10-18(11-13-19)25-16(2)29)28-23(27-20)21(15-24-28)17-8-5-4-6-9-17/h4-6,8-15,26H,3,7H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=140.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -6.20898  SlogP: 5.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091595  Sterimol/B1: 2.20177  Sterimol/B2: 2.75728  Sterimol/B3: 5.20256
  Sterimol/B4: 9.63178  Sterimol/L: 17.4347 
 
 Surface and Volume Properties
  Accessible surface: 684.621  Positive charged surface: 445.7  Negative charged surface: 238.921  Volume: 383.25
  Hydrophobic surface: 571.5  Hydrophilic surface: 113.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.