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ASINEX-ZINC02239330

 MMsINC code: MMs00266144
Type: Ionized
Formula: C19H25N6O3+
SMILES:   O(C)c1ccc(cc1)CCn1c2c(nc1N1CC[NH2+]CC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H24N6O3/c1-23-16-15(17(26)22-19(23)27)25(18(21-16)24-11-8-20-9-12-24)10-7-13-3-5-14(28-2)6-4-13/h3-6,20H,7-12H2,1-2H3,(H,22,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -3.09461  SlogP: 0.08377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636456  Sterimol/B1: 2.72401  Sterimol/B2: 4.25925  Sterimol/B3: 4.74793
  Sterimol/B4: 7.57925  Sterimol/L: 17.8397 
 
 Surface and Volume Properties
  Accessible surface: 633.596  Positive charged surface: 499.719  Negative charged surface: 133.877  Volume: 368.25
  Hydrophobic surface: 429.654  Hydrophilic surface: 203.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00266143
ASINEX-ZINC02239330