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NCID-ZINC01661466

 MMsINC code: MMs02298571
Type: Neutral
Formula: C16H23N3O
SMILES:   O(CCN1C(CCCC1C)C)c1cc(N)ccc1C#N
InChI:   InChI=1/C16H23N3O/c1-12-4-3-5-13(2)19(12)8-9-20-16-10-15(18)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9,18H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.81353  SlogP: 2.78218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139747  Sterimol/B1: 2.45632  Sterimol/B2: 3.95943  Sterimol/B3: 5.48371
  Sterimol/B4: 6.44085  Sterimol/L: 13.7735 
 
 Surface and Volume Properties
  Accessible surface: 526.271  Positive charged surface: 369.265  Negative charged surface: 157.006  Volume: 286.5
  Hydrophobic surface: 362.292  Hydrophilic surface: 163.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02298572
NCID-ZINC01661466