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ANALYTICONDISCOVERY-ZINC04270926

 MMsINC code: MMs00035210
Type: Neutral
Formula: C17H22N4O3
SMILES:   O=C1N2C(CN(CC2)C(=O)C(N)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)/t11-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -2.04189  SlogP: -0.88593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667587  Sterimol/B1: 1.9914  Sterimol/B2: 4.07235  Sterimol/B3: 4.35561
  Sterimol/B4: 5.52718  Sterimol/L: 17.527 
 
 Surface and Volume Properties
  Accessible surface: 562.279  Positive charged surface: 368.162  Negative charged surface: 194.117  Volume: 311
  Hydrophobic surface: 372.11  Hydrophilic surface: 190.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00035211
ANALYTICONDISCOVERY-ZINC04270926