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MMsINC code: MMs01957484

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3/c25-22(23-14-19-6-7-20-21(13-19)27-16-26-20)15-24-10-8-18(9-11-24)12-17-4-2-1-3-5-17/h1-7,13,18H,8-12,14-16H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3407 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.13114	SlogP: 1.83547	Reactive groups: 0

Topological Properties
Globularity: 0.0442926	Sterimol/B1: 2.45549	Sterimol/B2: 3.55261	Sterimol/B3: 3.89556
Sterimol/B4: 7.96561	Sterimol/L: 19.686

Surface and Volume Properties
Accessible surface: 677.685	Positive charged surface: 481.492	Negative charged surface: 196.193	Volume: 372.25
Hydrophobic surface: 556.556	Hydrophilic surface: 121.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01957483
IBS-ZINC06495868