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ASINEX-ZINC04697227

 MMsINC code: MMs00360801
Type: Ionized
Formula: C20H28N5O3+
SMILES:   O1CC[NH+](CC1)C1(CCCCC1)c1nnnn1-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H27N5O3/c1-2-28-18(26)16-6-8-17(9-7-16)25-19(21-22-23-25)20(10-4-3-5-11-20)24-12-14-27-15-13-24/h6-9H,2-5,10-15H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -3.20377  SlogP: 1.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760544  Sterimol/B1: 3.48186  Sterimol/B2: 3.56837  Sterimol/B3: 4.19403
  Sterimol/B4: 7.00689  Sterimol/L: 17.9966 
 
 Surface and Volume Properties
  Accessible surface: 639.843  Positive charged surface: 437.232  Negative charged surface: 171.057  Volume: 375
  Hydrophobic surface: 526.236  Hydrophilic surface: 113.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00360800
ASINEX-ZINC04697227