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IBS-ZINC05255297

 MMsINC code: MMs01935395
Type: Neutral
Formula: C24H27N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)Cc1ccc(cc1C)C
InChI:   InChI=1/C24H26N6/c1-18-8-9-20(19(2)14-18)16-28-10-12-29(13-11-28)23-22-15-27-30(24(22)26-17-25-23)21-6-4-3-5-7-21/h3-9,14-15,17H,10-13,16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.522 g/mol  logS: -6.02958  SlogP: 2.60384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311959  Sterimol/B1: 2.30066  Sterimol/B2: 2.39267  Sterimol/B3: 4.92111
  Sterimol/B4: 7.92139  Sterimol/L: 21.3766 
 
 Surface and Volume Properties
  Accessible surface: 693.216  Positive charged surface: 481.55  Negative charged surface: 206.408  Volume: 409.125
  Hydrophobic surface: 607.036  Hydrophilic surface: 86.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01935396
IBS-ZINC05255297