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CHEMDIV-ZINC04950454

 MMsINC code: MMs00972256
Type: Neutral
Formula: C17H20N4O3
SMILES:   O1N=C(CC1C(=O)NCCCn1ccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C17H20N4O3/c1-23-14-5-3-13(4-6-14)15-11-16(24-20-15)17(22)19-7-2-9-21-10-8-18-12-21/h3-6,8,10,12,16H,2,7,9,11H2,1H3,(H,19,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.66539  SlogP: 1.8576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458225  Sterimol/B1: 2.17254  Sterimol/B2: 3.31999  Sterimol/B3: 3.76811
  Sterimol/B4: 8.77814  Sterimol/L: 17.8719 
 
 Surface and Volume Properties
  Accessible surface: 616.083  Positive charged surface: 441.326  Negative charged surface: 174.757  Volume: 316
  Hydrophobic surface: 481.09  Hydrophilic surface: 134.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.