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NCID-ZINC01873623

 MMsINC code: MMs02377137
Type: Neutral
Formula: C16H23N3O
SMILES:   Oc1cc(NCCCN(CC)CC)c2ncccc2c1
InChI:   InChI=1/C16H23N3O/c1-3-19(4-2)10-6-9-17-15-12-14(20)11-13-7-5-8-18-16(13)15/h5,7-8,11-12,17,20H,3-4,6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.16201  SlogP: 3.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413013  Sterimol/B1: 2.32079  Sterimol/B2: 3.80211  Sterimol/B3: 4.9006
  Sterimol/B4: 6.67707  Sterimol/L: 15.9764 
 
 Surface and Volume Properties
  Accessible surface: 559.362  Positive charged surface: 413.172  Negative charged surface: 140.134  Volume: 289
  Hydrophobic surface: 430.976  Hydrophilic surface: 128.386
 
 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


MMs02377138
NCID-ZINC01873623