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IBS-ZINC02097813

 MMsINC code: MMs01784062
Type: Neutral
Formula: C24H29N2+
SMILES:   [NH+]12CC(CCC1(c1n(c3c(c1CC2)cccc3)Cc1ccccc1)C)C
InChI:   InChI=1/C24H28N2/c1-18-12-14-24(2)23-21(13-15-25(24)16-18)20-10-6-7-11-22(20)26(23)17-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3/p+1/t18-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.51 g/mol  logS: -4.80367  SlogP: 4.35357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211853  Sterimol/B1: 2.29854  Sterimol/B2: 5.55056  Sterimol/B3: 6.14281
  Sterimol/B4: 7.0646  Sterimol/L: 13.366 
 
 Surface and Volume Properties
  Accessible surface: 587.733  Positive charged surface: 401.433  Negative charged surface: 181.555  Volume: 373.625
  Hydrophobic surface: 539.547  Hydrophilic surface: 48.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01784063
IBS-ZINC02097813