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COMGENEX-ZINC05096485

 MMsINC code: MMs01174456
Type: Neutral
Formula: C18H27N3O
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C(NCCCCCC)CC
InChI:   InChI=1/C18H27N3O/c1-4-6-7-10-13-19-15(5-2)17-20-16-12-9-8-11-14(16)18(22)21(17)3/h8-9,11-12,15,19H,4-7,10,13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -4.45602  SlogP: 3.7507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121373  Sterimol/B1: 4.07514  Sterimol/B2: 4.13045  Sterimol/B3: 4.4335
  Sterimol/B4: 7.60145  Sterimol/L: 15.9764 
 
 Surface and Volume Properties
  Accessible surface: 609.763  Positive charged surface: 442.949  Negative charged surface: 166.814  Volume: 327.25
  Hydrophobic surface: 516.635  Hydrophilic surface: 93.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01174457
COMGENEX-ZINC05096485