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MMsINC code: MMs02376542

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

OC1(CC[NH2+]CC1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-17(14-7-3-1-4-8-14)16-13-19-12-11-18(16,21)15-9-5-2-6-10-15/h1-10,16,19,21H,11-13H2/p+1/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4666 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -3.10479	SlogP: 1.6519	Reactive groups: 0

Topological Properties
Globularity: 0.267967	Sterimol/B1: 2.35858	Sterimol/B2: 3.57129	Sterimol/B3: 3.96304
Sterimol/B4: 6.8563	Sterimol/L: 12.1366

Surface and Volume Properties
Accessible surface: 487.329	Positive charged surface: 347.41	Negative charged surface: 139.919	Volume: 288.875
Hydrophobic surface: 396.326	Hydrophilic surface: 91.003

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:

MMs02376541
NCID-ZINC01871869