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CHEMDIV-ZINC06785416

 MMsINC code: MMs01023280
Type: Neutral
Formula: C19H30N4O2
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCCN(CC)CC
InChI:   InChI=1/C19H30N4O2/c1-5-23(6-2)10-9-20-18(24)14-7-8-15-16(12-14)22-19(25)17(21-15)11-13(3)4/h7-8,12-13,17,21H,5-6,9-11H2,1-4H3,(H,20,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -3.79013  SlogP: 2.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332396  Sterimol/B1: 2.38221  Sterimol/B2: 2.70387  Sterimol/B3: 4.19009
  Sterimol/B4: 7.52054  Sterimol/L: 19.4196 
 
 Surface and Volume Properties
  Accessible surface: 664.596  Positive charged surface: 462.804  Negative charged surface: 201.791  Volume: 357.25
  Hydrophobic surface: 442.338  Hydrophilic surface: 222.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01023281
CHEMDIV-ZINC06785416