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IFLAB-ZINC04163502

 MMsINC code: MMs02023458
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C(C(=O)NCCN(CC)CC)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H23N3O2/c1-4-20(5-2)11-10-18-17(22)16(21)15-12(3)19-14-9-7-6-8-13(14)15/h6-9,19H,4-5,10-11H2,1-3H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.01796  SlogP: 2.11702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570884  Sterimol/B1: 3.08283  Sterimol/B2: 3.58605  Sterimol/B3: 4.69941
  Sterimol/B4: 6.71506  Sterimol/L: 16.6014 
 
 Surface and Volume Properties
  Accessible surface: 600.734  Positive charged surface: 385.645  Negative charged surface: 210.896  Volume: 308.625
  Hydrophobic surface: 455.291  Hydrophilic surface: 145.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02023459
IFLAB-ZINC04163502