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ASINEX-ZINC04983712

 MMsINC code: MMs00421971
Type: Ionized
Formula: C19H26N5O4+
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(OCC)=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C19H25N5O4/c1-3-28-18(27)13-4-6-14(7-5-13)20-17(26)15-12-16(25)22-19(21-15)24-10-8-23(2)9-11-24/h4-7,15H,3,8-12H2,1-2H3,(H,20,26)(H,21,22,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -2.73889  SlogP: -1.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220534  Sterimol/B1: 2.81888  Sterimol/B2: 4.23701  Sterimol/B3: 4.27407
  Sterimol/B4: 5.62743  Sterimol/L: 23.0778 
 
 Surface and Volume Properties
  Accessible surface: 697.397  Positive charged surface: 510.425  Negative charged surface: 186.973  Volume: 367.75
  Hydrophobic surface: 466.591  Hydrophilic surface: 230.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00421970
ASINEX-ZINC04983712