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MMsINC code: MMs00686509

Type: Ionized
Formula: C₂₂H₂₃ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C22H22ClN3O2/c23-17-7-5-16(6-8-17)21-15-19(18-3-1-2-4-20(18)25-21)22(27)24-9-10-26-11-13-28-14-12-26/h1-8,15H,9-14H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.891 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -5.414	SlogP: 2.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0245857	Sterimol/B1: 2.47161	Sterimol/B2: 3.09508	Sterimol/B3: 3.33834
Sterimol/B4: 11.3534	Sterimol/L: 18.4762

Surface and Volume Properties
Accessible surface: 683.248	Positive charged surface: 423.696	Negative charged surface: 250.273	Volume: 382.25
Hydrophobic surface: 586.508	Hydrophilic surface: 96.74

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:

MMs00686508
CHEMBRIDGE-ZINC01200545