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CHEMBLOCK-ZINC04543435

 MMsINC code: MMs00555895
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NC(CCc1ccccc1)C
InChI:   InChI=1/C20H25N3O2/c1-16(9-10-17-7-3-2-4-8-17)21-19-15-18(22-13-5-6-14-22)11-12-20(19)23(24)25/h2-4,7-8,11-12,15-16,21H,5-6,9-10,13-14H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.80971  SlogP: 4.62817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112711  Sterimol/B1: 2.0691  Sterimol/B2: 5.67375  Sterimol/B3: 5.73929
  Sterimol/B4: 6.51003  Sterimol/L: 16.7629 
 
 Surface and Volume Properties
  Accessible surface: 621.738  Positive charged surface: 376.794  Negative charged surface: 244.945  Volume: 344.125
  Hydrophobic surface: 511.459  Hydrophilic surface: 110.279
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.