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IFLAB-ZINC04583349

 MMsINC code: MMs02061244
Type: Neutral
Formula: C23H31N5O3
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C23H31N5O3/c1-2-3-16-31-20-6-4-19(5-7-20)23(29)28-12-10-26(11-13-28)21-8-9-22(25-24-21)27-14-17-30-18-15-27/h4-9H,2-3,10-18H2,1H3

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Potential Energy
Epot(MMFF94)=221.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -3.96628  SlogP: 2.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381274  Sterimol/B1: 2.11211  Sterimol/B2: 3.7687  Sterimol/B3: 4.22716
  Sterimol/B4: 9.21777  Sterimol/L: 22.9516 
 
 Surface and Volume Properties
  Accessible surface: 755.518  Positive charged surface: 571.298  Negative charged surface: 184.219  Volume: 417.625
  Hydrophobic surface: 620.123  Hydrophilic surface: 135.395
 
 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: no related molecules available.