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CHEMDIV-ZINC06822682

 MMsINC code: MMs01044349
Type: Ionized
Formula: C18H21N5O
SMILES:   [O-]C(Cn1nnnc1-c1ccccc1)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C18H20N5O/c1-14(15-8-4-2-5-9-15)19-12-17(24)13-23-18(20-21-22-23)16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3/q-1/p+1/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -3.62177  SlogP: 1.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113041  Sterimol/B1: 2.94101  Sterimol/B2: 3.53707  Sterimol/B3: 4.80565
  Sterimol/B4: 7.61616  Sterimol/L: 14.847 
 
 Surface and Volume Properties
  Accessible surface: 599.996  Positive charged surface: 326.447  Negative charged surface: 239.12  Volume: 323.75
  Hydrophobic surface: 499.167  Hydrophilic surface: 100.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01044348
CHEMDIV-ZINC06822682