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PUBCHEM-ZINC03697512

 MMsINC code: MMs03047118
Type: Ionized
Formula: C20H26N5+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCCCc12)-c1ccc(cc1)C#N)C
InChI:   InChI=1/C20H25N5/c1-24-12-4-5-16(14-24)19-18-6-2-3-11-22-20(18)25(23-19)17-9-7-15(13-21)8-10-17/h7-10,16,22H,2-6,11-12,14H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -3.07324  SlogP: 1.88425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997606  Sterimol/B1: 2.51471  Sterimol/B2: 5.02165  Sterimol/B3: 5.62897
  Sterimol/B4: 8.60287  Sterimol/L: 15.6257 
 
 Surface and Volume Properties
  Accessible surface: 617.284  Positive charged surface: 463.452  Negative charged surface: 153.832  Volume: 352
  Hydrophobic surface: 474.275  Hydrophilic surface: 143.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03047117
PUBCHEM-ZINC03697512