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ASINEX-ZINC02333017

 MMsINC code: MMs00269284
Type: Ionized
Formula: C21H31N2O4+
SMILES:   O1CC[NH+](CC1)Cc1c2c(n(CCCC)c(C)c2C(OCC)=O)ccc1O
InChI:   InChI=1/C21H30N2O4/c1-4-6-9-23-15(3)19(21(25)27-5-2)20-16(18(24)8-7-17(20)23)14-22-10-12-26-13-11-22/h7-8,24H,4-6,9-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -3.41191  SlogP: 2.58002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102077  Sterimol/B1: 2.94683  Sterimol/B2: 4.98507  Sterimol/B3: 6.00049
  Sterimol/B4: 6.3013  Sterimol/L: 17.4139 
 
 Surface and Volume Properties
  Accessible surface: 644.082  Positive charged surface: 497.052  Negative charged surface: 143.879  Volume: 379
  Hydrophobic surface: 522.095  Hydrophilic surface: 121.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00269283
ASINEX-ZINC02333017