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MMsINC code: MMs02262337

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

O(C)c1ccc2c(C34C(C([NH+](CC3)C)C2)=CCCC4)c1O

InChI:

InChI=1/C18H23NO2/c1-19-10-9-18-8-4-3-5-13(18)14(19)11-12-6-7-15(21-2)17(20)16(12)18/h5-7,14,20H,3-4,8-11H2,1-2H3/p+1/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3895 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -3.1555	SlogP: 1.59197	Reactive groups: 0

Topological Properties
Globularity: 0.211633	Sterimol/B1: 1.969	Sterimol/B2: 3.47568	Sterimol/B3: 4.64229
Sterimol/B4: 8.83842	Sterimol/L: 13.0192

Surface and Volume Properties
Accessible surface: 497.555	Positive charged surface: 420.329	Negative charged surface: 77.2251	Volume: 294.75
Hydrophobic surface: 420.241	Hydrophilic surface: 77.314

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:

MMs02262336
NCID-ZINC01611789