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ASINEX-ZINC04117558

 MMsINC code: MMs00304966
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H31N3O2/c1-15(22-12-16-8-17(13-22)10-18(9-16)14-22)23-20-11-19(24-6-2-3-7-24)4-5-21(20)25(26)27/h4-5,11,15-18,23H,2-3,6-10,12-14H2,1H3/t15-,16-,17+,18-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -6.49629  SlogP: 5.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114539  Sterimol/B1: 1.969  Sterimol/B2: 5.01652  Sterimol/B3: 6.41134
  Sterimol/B4: 6.74808  Sterimol/L: 15.5487 
 
 Surface and Volume Properties
  Accessible surface: 609.397  Positive charged surface: 420.895  Negative charged surface: 188.502  Volume: 364.125
  Hydrophobic surface: 504.472  Hydrophilic surface: 104.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.