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IBS-ZINC02225270

 MMsINC code: MMs01808340
Type: Neutral
Formula: C23H31N5O
SMILES:   O1CCN(CC1)CCCNC=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C23H31N5O/c1-23(2,3)20-16-21(24-10-7-11-27-12-14-29-15-13-27)28-22(26-20)19(17-25-28)18-8-5-4-6-9-18/h4-6,8-9,16-17,24H,7,10-15H2,1-3H3

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Potential Energy
Epot(MMFF94)=132.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -4.45513  SlogP: 3.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353797  Sterimol/B1: 3.1374  Sterimol/B2: 3.56182  Sterimol/B3: 3.65906
  Sterimol/B4: 8.58187  Sterimol/L: 20.8971 
 
 Surface and Volume Properties
  Accessible surface: 715.75  Positive charged surface: 532.949  Negative charged surface: 182.801  Volume: 406.375
  Hydrophobic surface: 610.835  Hydrophilic surface: 104.915
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01808341
IBS-ZINC02225270