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PUBCHEM-ZINC00300024

 MMsINC code: MMs02651738
Type: Ionized
Formula: C17H29N3+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccncc1)C1CC(CCC1)C
InChI:   InChI=1/C17H27N3/c1-15-3-2-4-17(13-15)20-11-9-19(10-12-20)14-16-5-7-18-8-6-16/h5-8,15,17H,2-4,9-14H2,1H3/p+2/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.44 g/mol  logS: -1.9825  SlogP: 0.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10992  Sterimol/B1: 2.59694  Sterimol/B2: 3.49578  Sterimol/B3: 4.66128
  Sterimol/B4: 5.87814  Sterimol/L: 15.9425 
 
 Surface and Volume Properties
  Accessible surface: 553.876  Positive charged surface: 470.643  Negative charged surface: 83.2325  Volume: 308.375
  Hydrophobic surface: 477.02  Hydrophilic surface: 76.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02651737
PUBCHEM-ZINC00300024