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ACROSORGANICS-ZINC01579673

 MMsINC code: MMs00009487
Type: Tautomer
Formula: C20H25N
SMILES:   N(CCC1Cc2c(cccc2)C(c2c1cccc2)C)(C)C
InChI:   InChI=1/C20H25N/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20/h4-11,15,17H,12-14H2,1-3H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.427 g/mol  logS: -4.52305  SlogP: 4.42977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858904  Sterimol/B1: 2.99928  Sterimol/B2: 4.08889  Sterimol/B3: 4.75627
  Sterimol/B4: 7.24339  Sterimol/L: 14.0537 
 
 Surface and Volume Properties
  Accessible surface: 521.644  Positive charged surface: 371.267  Negative charged surface: 150.377  Volume: 300.625
  Hydrophobic surface: 500.347  Hydrophilic surface: 21.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00009486
ACROSORGANICS-ZINC01579673