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NCID-ZINC04771493

 MMsINC code: MMs02402699
Type: Neutral
Formula: C35H34N2O2
SMILES:   O=C(N(CCNC(=O)C1C(C1c1ccccc1)c1ccccc1)C)C1C(C1c1ccccc1)c1ccc
cc1
InChI:   InChI=1/C35H34N2O2/c1-37(35(39)33-30(26-18-10-4-11-19-26)31(33)27-20-12-5-13-21-27)23-22-36-34(38)32-28(24-14-6-2-7-15-24)29(32)25-16-8-3-9-17-25/h2-21,28-33H,22-23H2,1H3,(H,36,38)/t28-,29-,30-,31+,33+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.669 g/mol  logS: -6.45605  SlogP: 5.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595097  Sterimol/B1: 3.22325  Sterimol/B2: 3.69254  Sterimol/B3: 5.71667
  Sterimol/B4: 8.68559  Sterimol/L: 21.8436 
 
 Surface and Volume Properties
  Accessible surface: 884.496  Positive charged surface: 544.391  Negative charged surface: 340.105  Volume: 529.125
  Hydrophobic surface: 831.943  Hydrophilic surface: 52.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.