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FDA-ZINC03831129

 MMsINC code: MMs01727029
Type: Neutral
Formula: C29H35NO2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(CC12C)c1ccc(N(C)C)cc1)C#CC
InChI:   InChI=1/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26+,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.604 g/mol  logS: -6.05306  SlogP: 5.40651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.297959  Sterimol/B1: 2.46455  Sterimol/B2: 2.89932  Sterimol/B3: 6.91887
  Sterimol/B4: 11.3312  Sterimol/L: 15.102 
 
 Surface and Volume Properties
  Accessible surface: 690.351  Positive charged surface: 499.682  Negative charged surface: 190.669  Volume: 439.125
  Hydrophobic surface: 584.211  Hydrophilic surface: 106.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.