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ANALYTICONDISCOVERY-ZINC08298528

 MMsINC code: MMs00040405
Type: Ionized
Formula: C20H26N5O+
SMILES:   O=C(NC1CC1)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1ccccc1
InChI:   InChI=1/C20H25N5O/c26-20(21-16-6-7-16)18-12-24-9-8-15(18)10-17(24)11-25-13-19(22-23-25)14-4-2-1-3-5-14/h1-5,13,15-18H,6-12H2,(H,21,26)/p+1/t15-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -2.76285  SlogP: 0.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640331  Sterimol/B1: 3.45482  Sterimol/B2: 4.14176  Sterimol/B3: 4.38489
  Sterimol/B4: 5.89115  Sterimol/L: 19.7521 
 
 Surface and Volume Properties
  Accessible surface: 636.497  Positive charged surface: 434.811  Negative charged surface: 201.686  Volume: 355.375
  Hydrophobic surface: 503.932  Hydrophilic surface: 132.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00040404
ANALYTICONDISCOVERY-ZINC08298528