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ASINEX-ZINC04850374

 MMsINC code: MMs00381721
Type: Neutral
Formula: C24H34N6+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1)C(c1ccccc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C24H32N6/c1-4-24(2,3)30-23(25-26-27-30)22(21-13-9-6-10-14-21)29-17-15-28(16-18-29)19-20-11-7-5-8-12-20/h5-14,22H,4,15-19H2,1-3H3/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.578 g/mol  logS: -3.64989  SlogP: 1.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104192  Sterimol/B1: 2.79502  Sterimol/B2: 3.30985  Sterimol/B3: 5.88984
  Sterimol/B4: 9.03495  Sterimol/L: 18.9272 
 
 Surface and Volume Properties
  Accessible surface: 693.641  Positive charged surface: 456.772  Negative charged surface: 204.33  Volume: 433.25
  Hydrophobic surface: 597.6  Hydrophilic surface: 96.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00381722
ASINEX-ZINC04850374


MMs00381723
ASINEX-ZINC04850374