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NCID-ZINC04933892

 MMsINC code: MMs02416806
Type: Neutral
Formula: C36H38N2O2
SMILES:   O=C(CC(N1CCN(CC1)C(CC(=O)c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1
ccccc1
InChI:   InChI=1/C36H38N2O2/c1-27-13-17-29(18-14-27)33(25-35(39)31-9-5-3-6-10-31)37-21-23-38(24-22-37)34(30-19-15-28(2)16-20-30)26-36(40)32-11-7-4-8-12-32/h3-20,33-34H,21-26H2,1-2H3/t33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.712 g/mol  logS: -7.98114  SlogP: 7.44044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221439  Sterimol/B1: 2.36227  Sterimol/B2: 2.51626  Sterimol/B3: 8.61611
  Sterimol/B4: 11.5848  Sterimol/L: 18.2661 
 
 Surface and Volume Properties
  Accessible surface: 894.628  Positive charged surface: 554.978  Negative charged surface: 339.65  Volume: 549.125
  Hydrophobic surface: 856.12  Hydrophilic surface: 38.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02416807
NCID-ZINC04933892