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IFLAB-ZINC04583252

 MMsINC code: MMs02061165
Type: Neutral
Formula: C24H33N5O2
SMILES:   O(CCCC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C24H33N5O2/c1-2-3-19-31-21-9-7-20(8-10-21)24(30)29-17-15-28(16-18-29)23-12-11-22(25-26-23)27-13-5-4-6-14-27/h7-12H,2-6,13-19H2,1H3

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Potential Energy
Epot(MMFF94)=194.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -4.42895  SlogP: 3.6082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322578  Sterimol/B1: 2.38906  Sterimol/B2: 3.67081  Sterimol/B3: 4.06188
  Sterimol/B4: 9.41158  Sterimol/L: 22.4992 
 
 Surface and Volume Properties
  Accessible surface: 767.97  Positive charged surface: 567.914  Negative charged surface: 200.056  Volume: 425.5
  Hydrophobic surface: 644.466  Hydrophilic surface: 123.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.