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ASINEX-ZINC01821997

 MMsINC code: MMs00258668
Type: Neutral
Formula: C19H27N3O3
SMILES:   OC=1c2c(N(CCC)C(=O)C=1C(=O)NCCN(CC)CC)cccc2
InChI:   InChI=1/C19H27N3O3/c1-4-12-22-15-10-8-7-9-14(15)17(23)16(19(22)25)18(24)20-11-13-21(5-2)6-3/h7-10,23H,4-6,11-13H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.04673  SlogP: 2.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058859  Sterimol/B1: 2.35066  Sterimol/B2: 3.37003  Sterimol/B3: 4.67883
  Sterimol/B4: 9.01794  Sterimol/L: 17.0836 
 
 Surface and Volume Properties
  Accessible surface: 641.326  Positive charged surface: 441.011  Negative charged surface: 200.315  Volume: 349
  Hydrophobic surface: 472.09  Hydrophilic surface: 169.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00258669
ASINEX-ZINC01821997