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ANALYTICONDISCOVERY-ZINC04270709

 MMsINC code: MMs00035073
Type: Ionized
Formula: C18H25N4O4+
SMILES:   O(C(=O)C1N(CCN(C1)C(=O)C1CC[NH2+]CC1)C(=O)c1cccnc1)C
InChI:   InChI=1/C18H24N4O4/c1-26-18(25)15-12-21(16(23)13-4-7-19-8-5-13)9-10-22(15)17(24)14-3-2-6-20-11-14/h2-3,6,11,13,15,19H,4-5,7-10,12H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -0.84188  SlogP: -1.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973441  Sterimol/B1: 2.33292  Sterimol/B2: 2.83891  Sterimol/B3: 4.80164
  Sterimol/B4: 9.66231  Sterimol/L: 15.2986 
 
 Surface and Volume Properties
  Accessible surface: 612.583  Positive charged surface: 488.332  Negative charged surface: 124.251  Volume: 344.875
  Hydrophobic surface: 459.012  Hydrophilic surface: 153.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00035072
ANALYTICONDISCOVERY-ZINC04270709