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ENAMINE-ZINC03352911

 MMsINC code: MMs01390736
Type: Neutral
Formula: C17H20N4O3
SMILES:   O=C1N(CC(=O)NCCC)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H20N4O3/c1-2-7-18-15(22)10-21-16(23)14(20-17(21)24)8-11-9-19-13-6-4-3-5-12(11)13/h3-6,9,14,19H,2,7-8,10H2,1H3,(H,18,22)(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.85531  SlogP: 1.15697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386539  Sterimol/B1: 2.55605  Sterimol/B2: 3.71688  Sterimol/B3: 4.4167
  Sterimol/B4: 5.64665  Sterimol/L: 19.286 
 
 Surface and Volume Properties
  Accessible surface: 597.655  Positive charged surface: 385.405  Negative charged surface: 207.248  Volume: 310
  Hydrophobic surface: 387.446  Hydrophilic surface: 210.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.