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PUBCHEM-ZINC03707383

 MMsINC code: MMs03052125
Type: Ionized
Formula: C18H22N5+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCc12)-c1ccc(cc1)C#N)C
InChI:   InChI=1/C18H21N5/c1-22-10-2-3-14(12-22)17-16-8-9-20-18(16)23(21-17)15-6-4-13(11-19)5-7-15/h4-7,14,20H,2-3,8-10,12H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -2.6697  SlogP: 1.10405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08614  Sterimol/B1: 2.50883  Sterimol/B2: 3.6415  Sterimol/B3: 5.73472
  Sterimol/B4: 8.14059  Sterimol/L: 16.0534 
 
 Surface and Volume Properties
  Accessible surface: 577.625  Positive charged surface: 422.759  Negative charged surface: 154.867  Volume: 315.75
  Hydrophobic surface: 421.07  Hydrophilic surface: 156.555
 
 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:


MMs03052124
PUBCHEM-ZINC03707383