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NCID-ZINC03954552

 MMsINC code: MMs02382361
Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)c2c3c1cc(N)cc3ccc2
InChI:   InChI=1/C18H21N3O2/c1-3-20(4-2)8-9-21-17(22)14-7-5-6-12-10-13(19)11-15(16(12)14)18(21)23/h5-7,10-11H,3-4,8-9,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -4.0858  SlogP: 2.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554596  Sterimol/B1: 2.3415  Sterimol/B2: 3.42989  Sterimol/B3: 4.52998
  Sterimol/B4: 7.07401  Sterimol/L: 15.1124 
 
 Surface and Volume Properties
  Accessible surface: 557.146  Positive charged surface: 372.202  Negative charged surface: 174.479  Volume: 307
  Hydrophobic surface: 395.832  Hydrophilic surface: 161.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02382362
NCID-ZINC03954552