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CHEMDIV-ZINC04793099

 MMsINC code: MMs00956731
Type: Neutral
Formula: C31H32N4O3
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n(c2)C
)cccc3)cc1
InChI:   InChI=1/C31H32N4O3/c1-32-20-26(23-8-6-7-11-27(23)32)29-28(24-9-4-5-10-25(24)30(36)33(29)2)31(37)35-18-16-34(17-19-35)21-12-14-22(38-3)15-13-21/h4-15,20,28-29H,16-19H2,1-3H3/t28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.622 g/mol  logS: -5.42281  SlogP: 4.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128698  Sterimol/B1: 4.04805  Sterimol/B2: 4.68657  Sterimol/B3: 5.6732
  Sterimol/B4: 7.77751  Sterimol/L: 18.9815 
 
 Surface and Volume Properties
  Accessible surface: 780.853  Positive charged surface: 532.333  Negative charged surface: 244.591  Volume: 496.125
  Hydrophobic surface: 712.612  Hydrophilic surface: 68.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.