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CHEMDIV-ZINC04793915

 MMsINC code: MMs00957066
Type: Neutral
Formula: C29H29N3O3
SMILES:   O(CC)c1ccc(cc1)CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cc
cc2
InChI:   InChI=1/C29H29N3O3/c1-4-35-20-15-13-19(14-16-20)17-30-28(33)26-22-10-5-6-11-23(22)29(34)32(3)27(26)24-18-31(2)25-12-8-7-9-21(24)25/h5-16,18,26-27H,4,17H2,1-3H3,(H,30,33)/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.569 g/mol  logS: -5.75332  SlogP: 5.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133109  Sterimol/B1: 3.13661  Sterimol/B2: 5.99976  Sterimol/B3: 6.11659
  Sterimol/B4: 7.14355  Sterimol/L: 19.9552 
 
 Surface and Volume Properties
  Accessible surface: 785.252  Positive charged surface: 521.893  Negative charged surface: 259.361  Volume: 463.375
  Hydrophobic surface: 695.382  Hydrophilic surface: 89.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.