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NCID-ZINC05065063

 MMsINC code: MMs02436514
Type: Neutral
Formula: C19H29N3+2
SMILES:   [NH2+](CC1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1)C(C)C
InChI:   InChI=1/C19H27N3/c1-12(2)20-9-13-7-16-15-5-4-6-17-19(15)14(10-21-17)8-18(16)22(3)11-13/h4-6,10,12-13,16,18,20-21H,7-9,11H2,1-3H3/p+2/t13-,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -2.46565  SlogP: 0.68257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137036  Sterimol/B1: 3.76773  Sterimol/B2: 4.09443  Sterimol/B3: 4.71787
  Sterimol/B4: 6.35788  Sterimol/L: 15.0305 
 
 Surface and Volume Properties
  Accessible surface: 564.716  Positive charged surface: 440.776  Negative charged surface: 120.384  Volume: 325.875
  Hydrophobic surface: 433.316  Hydrophilic surface: 131.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02436515
NCID-ZINC05065063