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NCID-ZINC05062999

 MMsINC code: MMs02434781
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(NC(C)C)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C19H25N3O/c1-11(2)21-19(23)13-7-15-14-5-4-6-16-18(14)12(9-20-16)8-17(15)22(3)10-13/h4-6,9,11,13,15,17,20H,7-8,10H2,1-3H3,(H,21,23)/t13-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.60021  SlogP: 2.65247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137564  Sterimol/B1: 2.35279  Sterimol/B2: 4.52455  Sterimol/B3: 5.43933
  Sterimol/B4: 6.14428  Sterimol/L: 14.6022 
 
 Surface and Volume Properties
  Accessible surface: 546.611  Positive charged surface: 400.877  Negative charged surface: 142.851  Volume: 312.375
  Hydrophobic surface: 425.987  Hydrophilic surface: 120.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02434782
NCID-ZINC05062999