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CHEMDIV-ZINC01831045

 MMsINC code: MMs00868887
Type: Neutral
Formula: C31H30N2O
SMILES:   OC(CNc1ccccc1C)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C31H30N2O/c1-22-17-18-29-27(19-22)30(24-12-5-3-6-13-24)31(25-14-7-4-8-15-25)33(29)21-26(34)20-32-28-16-10-9-11-23(28)2/h3-19,26,32,34H,20-21H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.594 g/mol  logS: -8.413  SlogP: 7.33154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952733  Sterimol/B1: 2.37489  Sterimol/B2: 4.11187  Sterimol/B3: 4.38176
  Sterimol/B4: 12.0331  Sterimol/L: 19.1756 
 
 Surface and Volume Properties
  Accessible surface: 764.74  Positive charged surface: 458.391  Negative charged surface: 301.867  Volume: 467
  Hydrophobic surface: 730.342  Hydrophilic surface: 34.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.