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PUBCHEM-ZINC05986814

 MMsINC code: MMs03478989
Type: Ionized
Formula: C19H27N3+2
SMILES:   [NH2+]1CCC[NH+](CC1)C(c1cc(ccc1C)C)c1ncccc1
InChI:   InChI=1/C19H25N3/c1-15-7-8-16(2)17(14-15)19(18-6-3-4-10-21-18)22-12-5-9-20-11-13-22/h3-4,6-8,10,14,19-20H,5,9,11-13H2,1-2H3/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.446 g/mol  logS: -2.93562  SlogP: 0.73534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411726  Sterimol/B1: 2.07745  Sterimol/B2: 3.28666  Sterimol/B3: 7.73997
  Sterimol/B4: 8.24031  Sterimol/L: 12.1993 
 
 Surface and Volume Properties
  Accessible surface: 561.435  Positive charged surface: 422.507  Negative charged surface: 138.929  Volume: 327.125
  Hydrophobic surface: 504.389  Hydrophilic surface: 57.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03478988
PUBCHEM-ZINC05986814