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MMsINC code: MMs00087463

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C18H26N2O2/c21-17(14-20-10-12-22-13-11-20)19-15-18(8-4-5-9-18)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4185 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.0894	SlogP: 0.5297	Reactive groups: 0

Topological Properties
Globularity: 0.158555	Sterimol/B1: 2.4445	Sterimol/B2: 3.18601	Sterimol/B3: 5.18761
Sterimol/B4: 8.00914	Sterimol/L: 14.293

Surface and Volume Properties
Accessible surface: 560.031	Positive charged surface: 436.871	Negative charged surface: 123.16	Volume: 320.5
Hydrophobic surface: 493.056	Hydrophilic surface: 66.975

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

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:

MMs00087462
ASINEX-ZINC00185056