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IFLAB-ZINC04583384

 MMsINC code: MMs02061279
Type: Neutral
Formula: C23H32N6O2
SMILES:   O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C23H32N6O2/c1-3-26-11-13-27(14-12-26)21-9-10-22(25-24-21)28-15-17-29(18-16-28)23(30)19-5-7-20(8-6-19)31-4-2/h5-10H,3-4,11-18H2,1-2H3

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Potential Energy
Epot(MMFF94)=228.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.549 g/mol  logS: -3.33175  SlogP: 1.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317444  Sterimol/B1: 2.52304  Sterimol/B2: 3.90669  Sterimol/B3: 4.91581
  Sterimol/B4: 7.66105  Sterimol/L: 23.2816 
 
 Surface and Volume Properties
  Accessible surface: 752.1  Positive charged surface: 567.018  Negative charged surface: 185.082  Volume: 419.75
  Hydrophobic surface: 604.484  Hydrophilic surface: 147.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02061280
IFLAB-ZINC04583384