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ACROSORGANICS-ZINC01579673

 MMsINC code: MMs00009486
Type: Neutral
Formula: C20H26N+
SMILES:   [NH+](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/p+1/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.435 g/mol  logS: -4.49866  SlogP: 3.01267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132519  Sterimol/B1: 2.00135  Sterimol/B2: 5.12824  Sterimol/B3: 5.4808
  Sterimol/B4: 6.59274  Sterimol/L: 14.3393 
 
 Surface and Volume Properties
  Accessible surface: 547.837  Positive charged surface: 392.491  Negative charged surface: 155.346  Volume: 318
  Hydrophobic surface: 475.371  Hydrophilic surface: 72.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00009487
ACROSORGANICS-ZINC01579673