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CHEMDIV-ZINC06782060

 MMsINC code: MMs01022201
Type: Neutral
Formula: C26H30N2O
SMILES:   O=C(NC(CC)C)c1ccc(-n2c3CCC(Cc3cc2-c2ccccc2)C)cc1
InChI:   InChI=1/C26H30N2O/c1-4-19(3)27-26(29)21-11-13-23(14-12-21)28-24-15-10-18(2)16-22(24)17-25(28)20-8-6-5-7-9-20/h5-9,11-14,17-19H,4,10,15-16H2,1-3H3,(H,27,29)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -6.5475  SlogP: 5.79734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426599  Sterimol/B1: 2.97944  Sterimol/B2: 3.08661  Sterimol/B3: 4.07792
  Sterimol/B4: 10.9282  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 699.173  Positive charged surface: 466.832  Negative charged surface: 232.341  Volume: 407.125
  Hydrophobic surface: 598.136  Hydrophilic surface: 101.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.