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ANALYTICONDISCOVERY-ZINC04270926

 MMsINC code: MMs00035211
Type: Ionized
Formula: C17H23N4O3+
SMILES:   O=C1N2C(CN(CC2)C(=O)C([NH3+])C)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C17H22N4O3/c1-11(18)16(23)20-7-8-21-14(10-20)15(22)19-13(17(21)24)9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,18H2,1H3,(H,19,22)/p+1/t11-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -2.0175  SlogP: -1.60273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850309  Sterimol/B1: 2.1459  Sterimol/B2: 3.56429  Sterimol/B3: 4.82068
  Sterimol/B4: 5.85838  Sterimol/L: 17.32 
 
 Surface and Volume Properties
  Accessible surface: 567.55  Positive charged surface: 392.219  Negative charged surface: 175.331  Volume: 319.25
  Hydrophobic surface: 373.794  Hydrophilic surface: 193.756
 
 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:


MMs00035210
ANALYTICONDISCOVERY-ZINC04270926