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CHEMBRIDGE-ZINC01193420

 MMsINC code: MMs00685144
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CN1CCCCC1c1cccnc1
InChI:   InChI=1/C25H28N2O2/c1-28-24-13-12-21(16-25(24)29-19-20-8-3-2-4-9-20)18-27-15-6-5-11-23(27)22-10-7-14-26-17-22/h2-4,7-10,12-14,16-17,23H,5-6,11,15,18-19H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -4.3889  SlogP: 6.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13812  Sterimol/B1: 1.969  Sterimol/B2: 3.14697  Sterimol/B3: 5.28943
  Sterimol/B4: 11.5423  Sterimol/L: 16.2085 
 
 Surface and Volume Properties
  Accessible surface: 695.711  Positive charged surface: 491.838  Negative charged surface: 203.873  Volume: 401.125
  Hydrophobic surface: 663.928  Hydrophilic surface: 31.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00685145
CHEMBRIDGE-ZINC01193420