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PUBCHEM-ZINC03694423

 MMsINC code: MMs03045326
Type: Ionized
Formula: C21H31N4+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCCCc12)-c1cc(ccc1)C)CC
InChI:   InChI=1/C21H30N4/c1-3-24-13-7-9-17(15-24)20-19-11-4-5-12-22-21(19)25(23-20)18-10-6-8-16(2)14-18/h6,8,10,14,17,22H,3-5,7,9,11-13,15H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.507 g/mol  logS: -3.52344  SlogP: 2.71109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892196  Sterimol/B1: 2.42453  Sterimol/B2: 5.30694  Sterimol/B3: 5.9018
  Sterimol/B4: 7.92737  Sterimol/L: 15.5498 
 
 Surface and Volume Properties
  Accessible surface: 635.288  Positive charged surface: 484.611  Negative charged surface: 150.678  Volume: 365.875
  Hydrophobic surface: 569.496  Hydrophilic surface: 65.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03045325
PUBCHEM-ZINC03694423