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MMsINC code: MMs02339240

Type: Ionized
Formula: C₁₇H₂₀NO₂+

SMILES:

O(C)c1cc2c(CC([NH2+]Cc3ccccc3)C2O)cc1

InChI:

InChI=1/C17H19NO2/c1-20-14-8-7-13-9-16(17(19)15(13)10-14)18-11-12-5-3-2-4-6-12/h2-8,10,16-19H,9,11H2,1H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3474 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -2.9006	SlogP: 1.77877	Reactive groups: 0

Topological Properties
Globularity: 0.0373848	Sterimol/B1: 2.85631	Sterimol/B2: 3.72207	Sterimol/B3: 4.11205
Sterimol/B4: 4.26188	Sterimol/L: 18.1889

Surface and Volume Properties
Accessible surface: 539.848	Positive charged surface: 369.832	Negative charged surface: 170.016	Volume: 278.875
Hydrophobic surface: 466.834	Hydrophilic surface: 73.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02339239
NCID-ZINC01712553