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ASINEX-ZINC04852071

 MMsINC code: MMs00382356
Type: Ionized
Formula: C22H28N5O4+
SMILES:   O=C(Nc1ccc(cc1)C)C(=O)NCCN1CC[NH+](CC1)Cc1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C22H27N5O4/c1-17-2-6-19(7-3-17)24-22(29)21(28)23-10-11-25-12-14-26(15-13-25)16-18-4-8-20(9-5-18)27(30)31/h2-9H,10-16H2,1H3,(H,23,28)(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -4.71182  SlogP: 0.62502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338113  Sterimol/B1: 3.23711  Sterimol/B2: 4.23131  Sterimol/B3: 5.04941
  Sterimol/B4: 6.3847  Sterimol/L: 22.6377 
 
 Surface and Volume Properties
  Accessible surface: 753.994  Positive charged surface: 481.564  Negative charged surface: 272.43  Volume: 414.5
  Hydrophobic surface: 552.822  Hydrophilic surface: 201.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00382355
ASINEX-ZINC04852071