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NCID-ZINC04897445

 MMsINC code: MMs02414477
Type: Neutral
Formula: C29H30N4O4
SMILES:   O(C)c1cccc(C2N(CCCN2C(C#N)c2ccc(OC)cc2)C(C#N)c2ccc(OC)cc2)c1
O
InChI:   InChI=1/C29H30N4O4/c1-35-22-12-8-20(9-13-22)25(18-30)32-16-5-17-33(26(19-31)21-10-14-23(36-2)15-11-21)29(32)24-6-4-7-27(37-3)28(24)34/h4,6-15,25-26,29,34H,5,16-17H2,1-3H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.583 g/mol  logS: -5.46529  SlogP: 5.24057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191398  Sterimol/B1: 2.19839  Sterimol/B2: 3.04557  Sterimol/B3: 8.1417
  Sterimol/B4: 9.77662  Sterimol/L: 18.5002 
 
 Surface and Volume Properties
  Accessible surface: 761.699  Positive charged surface: 532.441  Negative charged surface: 229.259  Volume: 480.625
  Hydrophobic surface: 626.67  Hydrophilic surface: 135.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.