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CHEMBRIDGE-ZINC04083882

 MMsINC code: MMs00761377
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C1N2c3c(cc(cc3C(=CC2(C)C)C)C)C12NCCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C25H25N3O/c1-14-11-18-15(2)13-24(3,4)28-21(18)19(12-14)25(23(28)29)22-17(9-10-26-25)16-7-5-6-8-20(16)27-22/h5-8,11-13,26-27H,9-10H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -5.85187  SlogP: 4.71919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243035  Sterimol/B1: 1.969  Sterimol/B2: 4.29365  Sterimol/B3: 5.92744
  Sterimol/B4: 9.54184  Sterimol/L: 15.9369 
 
 Surface and Volume Properties
  Accessible surface: 629.257  Positive charged surface: 408.362  Negative charged surface: 215.463  Volume: 381.25
  Hydrophobic surface: 546.834  Hydrophilic surface: 82.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00761378
CHEMBRIDGE-ZINC04083882