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ASINEX-ZINC04850375

 MMsINC code: MMs00381724
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.938 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: 0.103865  Sterimol/B1: 2.14174  Sterimol/B2: 3.65166  Sterimol/B3: 5.51093
  Sterimol/B4: 10.2694  Sterimol/L: 17.044 
 
 Surface and Volume Properties
  Accessible surface: 703.598  Positive charged surface: 460.215  Negative charged surface: 210.234  Volume: 434.25
  Hydrophobic surface: 607.361  Hydrophilic surface: 96.237
 
 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


MMs00381726
ASINEX-ZINC04850375


MMs00381725
ASINEX-ZINC04850375