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MMsINC code: MMs03028953

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(C)c1ccc(cc1)C[NH+](C(Cc1ccccc1)C)C

InChI:

InChI=1/C18H23NO/c1-15(13-16-7-5-4-6-8-16)19(2)14-17-9-11-18(20-3)12-10-17/h4-12,15H,13-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9835 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.4389	SlogP: 2.60747	Reactive groups: 0

Topological Properties
Globularity: 0.0486995	Sterimol/B1: 2.54521	Sterimol/B2: 2.72255	Sterimol/B3: 4.37242
Sterimol/B4: 5.19751	Sterimol/L: 18.8794

Surface and Volume Properties
Accessible surface: 548.981	Positive charged surface: 388.951	Negative charged surface: 160.03	Volume: 303.5
Hydrophobic surface: 498.958	Hydrophilic surface: 50.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03028952
PUBCHEM-ZINC03634542