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MMsINC code: MMs02849391

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

Oc1ccc(cc1)CC[NH2+]CC1CCc2c(cccc2)C1=O

InChI:

InChI=1/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3985 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.35533	SlogP: 1.94334	Reactive groups: 0

Topological Properties
Globularity: 0.0339934	Sterimol/B1: 3.20905	Sterimol/B2: 3.44376	Sterimol/B3: 3.48272
Sterimol/B4: 5.99039	Sterimol/L: 18.7908

Surface and Volume Properties
Accessible surface: 577.188	Positive charged surface: 381.419	Negative charged surface: 195.769	Volume: 306.875
Hydrophobic surface: 485.459	Hydrophilic surface: 91.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02849390
PUBCHEM-ZINC02011294