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IBS-ZINC05576344

 MMsINC code: MMs01956794
Type: Neutral
Formula: C21H26N4
SMILES:   n12nc(C)c(c1N=C(C=C2N1CC(CC(C1)C)C)C)-c1ccccc1
InChI:   InChI=1/C21H26N4/c1-14-10-15(2)13-24(12-14)19-11-16(3)22-21-20(17(4)23-25(19)21)18-8-6-5-7-9-18/h5-9,11,14-15H,10,12-13H2,1-4H3/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=131.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.06071  SlogP: 4.74082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741039  Sterimol/B1: 1.969  Sterimol/B2: 3.2582  Sterimol/B3: 4.11674
  Sterimol/B4: 9.42566  Sterimol/L: 16.1232 
 
 Surface and Volume Properties
  Accessible surface: 608.802  Positive charged surface: 414.458  Negative charged surface: 194.344  Volume: 348.875
  Hydrophobic surface: 543.624  Hydrophilic surface: 65.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.