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PUBCHEM-ZINC06610067

 MMsINC code: MMs03818104
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)c1cc(n(CCC)c1C)C
InChI:   InChI=1/C26H30N2O3/c1-5-12-28-17(3)14-20(18(28)4)24(29)15-31-26(30)25-19-8-6-7-9-22(19)27-23-11-10-16(2)13-21(23)25/h6-9,14,16H,5,10-13,15H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.55142  SlogP: 5.49398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722576  Sterimol/B1: 2.99734  Sterimol/B2: 5.46319  Sterimol/B3: 6.04973
  Sterimol/B4: 7.84783  Sterimol/L: 18.8694 
 
 Surface and Volume Properties
  Accessible surface: 744.42  Positive charged surface: 475.74  Negative charged surface: 263.269  Volume: 425.5
  Hydrophobic surface: 616.031  Hydrophilic surface: 128.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.