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IBS-ZINC02202881

 MMsINC code: MMs01801296
Type: Neutral
Formula: C27H31N2+
SMILES:   [nH+]1c2c(n(CCc3ccccc3)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C27H30N2/c1-20(2)19-23-13-15-24(16-14-23)21(3)27-28-25-11-7-8-12-26(25)29(27)18-17-22-9-5-4-6-10-22/h4-16,20-21H,17-19H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.559 g/mol  logS: -7.35967  SlogP: 6.31474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492  Sterimol/B1: 3.83907  Sterimol/B2: 3.84496  Sterimol/B3: 4.84613
  Sterimol/B4: 7.82671  Sterimol/L: 19.8242 
 
 Surface and Volume Properties
  Accessible surface: 717.098  Positive charged surface: 452.14  Negative charged surface: 264.958  Volume: 425.5
  Hydrophobic surface: 638.525  Hydrophilic surface: 78.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01801297
IBS-ZINC02202881