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NCID-ZINC01744877

 MMsINC code: MMs02360437
Type: Neutral
Formula: C29H29NO2
SMILES:   OC(C(O)C(N(Cc1ccccc1)C)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H29NO2/c1-30(22-23-14-6-2-7-15-23)27(24-16-8-3-9-17-24)28(31)29(32,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21,27-28,31-32H,22H2,1H3/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.556 g/mol  logS: -6.15495  SlogP: 5.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338844  Sterimol/B1: 5.14885  Sterimol/B2: 5.29053  Sterimol/B3: 6.21848
  Sterimol/B4: 7.7769  Sterimol/L: 15.9476 
 
 Surface and Volume Properties
  Accessible surface: 685.118  Positive charged surface: 405.821  Negative charged surface: 279.297  Volume: 433.75
  Hydrophobic surface: 657.584  Hydrophilic surface: 27.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02360438
NCID-ZINC01744877