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CHEMBRIDGE-ZINC04149049

 MMsINC code: MMs00763521
Type: Neutral
Formula: C25H37N5+2
SMILES:   [nH+]1c2c(n(CC[NH+]3CCCCC3)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C25H35N5/c1-3-29(4-2)22-14-12-21(13-15-22)20-26-25-27-23-10-6-7-11-24(23)30(25)19-18-28-16-8-5-9-17-28/h6-7,10-15H,3-5,8-9,16-20H2,1-2H3,(H,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.606 g/mol  logS: -5.04978  SlogP: 3.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678086  Sterimol/B1: 2.36324  Sterimol/B2: 5.13138  Sterimol/B3: 5.50866
  Sterimol/B4: 9.54927  Sterimol/L: 18.1042 
 
 Surface and Volume Properties
  Accessible surface: 769.568  Positive charged surface: 585.106  Negative charged surface: 184.462  Volume: 443.5
  Hydrophobic surface: 642.628  Hydrophilic surface: 126.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00763523
CHEMBRIDGE-ZINC04149049


MMs00763522
CHEMBRIDGE-ZINC04149049