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NCID-ZINC01559483

MMsINC code: MMs02222244

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(C)c1cc2NC=3C4(C5[NH+](CC4)CC=CC5(CC=3C(OC)=O)CC)c2cc1

InChI:

InChI=1/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -3.53684	SlogP: 1.8127	Reactive groups: 0

Topological Properties
Globularity: 0.177998	Sterimol/B1: 2.51877	Sterimol/B2: 5.7437	Sterimol/B3: 6.31267
Sterimol/B4: 6.78681	Sterimol/L: 15.5548

Surface and Volume Properties
Accessible surface: 597.905	Positive charged surface: 470.188	Negative charged surface: 127.717	Volume: 365.625
Hydrophobic surface: 487.122	Hydrophilic surface: 110.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02222243
NCID-ZINC01559483