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PUBCHEM-ZINC00329867

 MMsINC code: MMs02656303
Type: Neutral
Formula: C19H22N4O2
SMILES:   O=C(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C19H22N4O2/c1-14(15-6-3-2-4-7-15)22-18(24)16-8-5-11-23(13-16)19(25)17-12-20-9-10-21-17/h2-4,6-7,9-10,12,14,16H,5,8,11,13H2,1H3,(H,22,24)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -1.6382  SlogP: 2.3017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515877  Sterimol/B1: 2.08809  Sterimol/B2: 3.23285  Sterimol/B3: 5.22134
  Sterimol/B4: 6.3423  Sterimol/L: 18.1914 
 
 Surface and Volume Properties
  Accessible surface: 604.148  Positive charged surface: 425.4  Negative charged surface: 178.748  Volume: 330.125
  Hydrophobic surface: 498.788  Hydrophilic surface: 105.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.