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ENAMINE-ZINC06787708

 MMsINC code: MMs01697579
Type: Neutral
Formula: C23H40N2+2
SMILES:   [NH2+](C1CCC(CC1)C(CC)(C)C)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H38N2/c1-4-23(2,3)20-10-12-21(13-11-20)24-22-14-16-25(17-15-22)18-19-8-6-5-7-9-19/h5-9,20-22,24H,4,10-18H2,1-3H3/p+2/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.587 g/mol  logS: -5.57411  SlogP: 3.0587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627205  Sterimol/B1: 3.20045  Sterimol/B2: 4.00158  Sterimol/B3: 4.62905
  Sterimol/B4: 4.83185  Sterimol/L: 20.3927 
 
 Surface and Volume Properties
  Accessible surface: 663.084  Positive charged surface: 505.922  Negative charged surface: 157.162  Volume: 401.625
  Hydrophobic surface: 589.358  Hydrophilic surface: 73.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01697580
ENAMINE-ZINC06787708