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NIH-ZINC00245537

 MMsINC code: MMs02520749
Type: Ionized
Formula: C19H25N4O2+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)Nc1cc(ccc1)C)c1cccnc1
InChI:   InChI=1/C19H24N4O2/c1-15-4-2-6-17(12-15)22-19(24)21-14-18(16-5-3-7-20-13-16)23-8-10-25-11-9-23/h2-7,12-13,18H,8-11,14H2,1H3,(H2,21,22,24)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -2.57685  SlogP: 1.26342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779757  Sterimol/B1: 3.32982  Sterimol/B2: 3.65482  Sterimol/B3: 4.06945
  Sterimol/B4: 6.78929  Sterimol/L: 17.4615 
 
 Surface and Volume Properties
  Accessible surface: 600.74  Positive charged surface: 446.051  Negative charged surface: 154.689  Volume: 346.125
  Hydrophobic surface: 510.958  Hydrophilic surface: 89.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02520748
NIH-ZINC00245537