MMsINC Database Search


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MMsINC code: MMs02230683

Type: Neutral
Formula: C₁₉H₁₉N₂O₂+

SMILES:

Oc1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)CCO)c3C)C

InChI:

InChI=1/C19H18N2O2/c1-11-16-10-21(7-8-22)6-5-14(16)12(2)19-18(11)15-9-13(23)3-4-17(15)20-19/h3-6,9-10,22-23H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8507 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -4.08072	SlogP: 3.34294	Reactive groups: 0

Topological Properties
Globularity: 0.0274398	Sterimol/B1: 1.969	Sterimol/B2: 2.73086	Sterimol/B3: 2.7843
Sterimol/B4: 8.27224	Sterimol/L: 16.2879

Surface and Volume Properties
Accessible surface: 544.168	Positive charged surface: 352.322	Negative charged surface: 168.755	Volume: 298.375
Hydrophobic surface: 395.058	Hydrophilic surface: 149.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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: no related molecules available.