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CHEMDIV-ZINC02965228

 MMsINC code: MMs00899281
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C23H32N4O2/c1-17-5-7-20(8-6-17)21-9-10-23(29)27(25-21)16-22(28)24-11-4-12-26-14-18(2)13-19(3)15-26/h5-10,18-19H,4,11-16H2,1-3H3,(H,24,28)/t18-,19+

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Potential Energy
Epot(MMFF94)=94.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.52156  SlogP: 2.58172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405862  Sterimol/B1: 2.261  Sterimol/B2: 3.16024  Sterimol/B3: 4.88291
  Sterimol/B4: 9.45715  Sterimol/L: 22.105 
 
 Surface and Volume Properties
  Accessible surface: 749.266  Positive charged surface: 515.806  Negative charged surface: 233.46  Volume: 408.25
  Hydrophobic surface: 606.984  Hydrophilic surface: 142.282
 
 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


MMs00899282
CHEMDIV-ZINC02965228