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IBS-ZINC04837553

 MMsINC code: MMs01900572
Type: Neutral
Formula: C22H42N2+2
SMILES:   [NH2+](CC1C(CC(=CC1C)C)C)CC[NH2+]CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C22H40N2/c1-15-9-17(3)21(18(4)10-15)13-23-7-8-24-14-22-19(5)11-16(2)12-20(22)6/h9,11,17-24H,7-8,10,12-14H2,1-6H3/p+2/t17-,18+,19+,20-,21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.592 g/mol  logS: -3.81742  SlogP: 2.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038037  Sterimol/B1: 2.37581  Sterimol/B2: 3.04889  Sterimol/B3: 4.62483
  Sterimol/B4: 7.27722  Sterimol/L: 21.5595 
 
 Surface and Volume Properties
  Accessible surface: 697.568  Positive charged surface: 556.07  Negative charged surface: 141.498  Volume: 399.5
  Hydrophobic surface: 565.796  Hydrophilic surface: 131.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 6
 
 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


MMs01900574
IBS-ZINC04837553


MMs01900573
IBS-ZINC04837553