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NCID-ZINC04214836

 MMsINC code: MMs02383154
Type: Neutral
Formula: C16H17N3O2
SMILES:   O=C1N(CCN(C)C)C(=O)c2c3c1cc(N)cc3ccc2
InChI:   InChI=1/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.43138  SlogP: 1.5796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472957  Sterimol/B1: 2.56414  Sterimol/B2: 4.02104  Sterimol/B3: 4.91179
  Sterimol/B4: 5.60255  Sterimol/L: 14.4675 
 
 Surface and Volume Properties
  Accessible surface: 498.505  Positive charged surface: 356.083  Negative charged surface: 132.972  Volume: 270.625
  Hydrophobic surface: 376.836  Hydrophilic surface: 121.669
 
 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


MMs02383155
NCID-ZINC04214836