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PUBCHEM-ZINC03870438

 MMsINC code: MMs03079594
Type: Neutral
Formula: C28H42N4O2
SMILES:   O=C1NC2=C(C=C1)C(NCCCCCCCCCCNC1C3=C(NC(=O)C=C3)CCC1)CCC2
InChI:   InChI=1/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=40.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.67 g/mol  logS: -5.67736  SlogP: 4.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024522  Sterimol/B1: 3.0983  Sterimol/B2: 3.18231  Sterimol/B3: 5.17731
  Sterimol/B4: 5.57253  Sterimol/L: 27.4251 
 
 Surface and Volume Properties
  Accessible surface: 867.118  Positive charged surface: 633.063  Negative charged surface: 234.055  Volume: 488.625
  Hydrophobic surface: 699.518  Hydrophilic surface: 167.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03079595
PUBCHEM-ZINC03870438