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IFLAB-ZINC05259155

 MMsINC code: MMs02088100
Type: Neutral
Formula: C23H22N4O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C23H22N4O3/c28-23(17-7-9-20-21(14-17)30-15-29-20)24-18-6-4-5-16(13-18)19-8-10-22(26-25-19)27-11-2-1-3-12-27/h4-10,13-14H,1-3,11-12,15H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.43265  SlogP: 4.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197005  Sterimol/B1: 2.55898  Sterimol/B2: 2.94024  Sterimol/B3: 3.47255
  Sterimol/B4: 10.482  Sterimol/L: 19.1017 
 
 Surface and Volume Properties
  Accessible surface: 681.025  Positive charged surface: 437.864  Negative charged surface: 237.754  Volume: 380.25
  Hydrophobic surface: 539.24  Hydrophilic surface: 141.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.