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NCID-ZINC01623030

 MMsINC code: MMs02270541
Type: Tautomer
Formula: C17H21N3
SMILES:   [nH]1c2C3N(CCc2c2c1cccc2)CN1C3CCCC1
InChI:   InChI=1/C17H21N3/c1-2-6-14-12(5-1)13-8-10-20-11-19-9-4-3-7-15(19)17(20)16(13)18-14/h1-2,5-6,15,17-18H,3-4,7-11H2/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -2.3894  SlogP: 2.98817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571424  Sterimol/B1: 2.89087  Sterimol/B2: 3.68438  Sterimol/B3: 4.256
  Sterimol/B4: 5.7266  Sterimol/L: 14.5189 
 
 Surface and Volume Properties
  Accessible surface: 490.775  Positive charged surface: 365.872  Negative charged surface: 119.338  Volume: 272.25
  Hydrophobic surface: 465.471  Hydrophilic surface: 25.304
 
 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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Parent related molecule:


MMs02270540
NCID-ZINC01623030