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CHEMDIV-ZINC02714333

 MMsINC code: MMs00885339
Type: Neutral
Formula: C24H28N5+
SMILES:   [NH+](CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)(C)C
InChI:   InChI=1/C24H27N5/c1-18-10-12-20(13-11-18)29-16-21(19-8-5-4-6-9-19)22-23(26-17-27-24(22)29)25-14-7-15-28(2)3/h4-6,8-13,16-17H,7,14-15H2,1-3H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.523 g/mol  logS: -6.61586  SlogP: 3.34242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02938  Sterimol/B1: 3.44297  Sterimol/B2: 3.78705  Sterimol/B3: 4.81526
  Sterimol/B4: 7.3988  Sterimol/L: 20.8799 
 
 Surface and Volume Properties
  Accessible surface: 715.052  Positive charged surface: 528.507  Negative charged surface: 182.921  Volume: 406.625
  Hydrophobic surface: 589.166  Hydrophilic surface: 125.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00885340
CHEMDIV-ZINC02714333