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PUBCHEM-ZINC03697038

 MMsINC code: MMs03046703
Type: Ionized
Formula: C26H30N5+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1ccccc1C#N)Cc1ccccc1
InChI:   InChI=1/C26H29N5/c27-18-22-10-4-5-12-24(22)31-26-23(11-6-7-15-28-26)25(29-31)21-13-16-30(17-14-21)19-20-8-2-1-3-9-20/h1-5,8-10,12,21,28H,6-7,11,13-17,19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.561 g/mol  logS: -4.84114  SlogP: 3.72105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936733  Sterimol/B1: 2.29274  Sterimol/B2: 5.95779  Sterimol/B3: 6.48941
  Sterimol/B4: 7.02345  Sterimol/L: 16.87 
 
 Surface and Volume Properties
  Accessible surface: 703.849  Positive charged surface: 490.509  Negative charged surface: 213.34  Volume: 430
  Hydrophobic surface: 614.039  Hydrophilic surface: 89.81
 
 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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Parent related molecule:


MMs03046702
PUBCHEM-ZINC03697038