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PUBCHEM-ZINC03603637

 MMsINC code: MMs03019752
Type: Neutral
Formula: C25H30N2O2
SMILES:   O=C1N(N(C(=O)C1CCC(CCC=C(C)C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H30N2O2/c1-19(2)11-10-12-20(3)17-18-23-24(28)26(21-13-6-4-7-14-21)27(25(23)29)22-15-8-5-9-16-22/h4-9,11,13-16,20,23H,10,12,17-18H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -7.63061  SlogP: 5.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651304  Sterimol/B1: 2.09309  Sterimol/B2: 3.53229  Sterimol/B3: 4.43548
  Sterimol/B4: 8.93019  Sterimol/L: 19.8755 
 
 Surface and Volume Properties
  Accessible surface: 708.33  Positive charged surface: 443.198  Negative charged surface: 265.132  Volume: 409.875
  Hydrophobic surface: 617.654  Hydrophilic surface: 90.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03019753
PUBCHEM-ZINC03603637