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MMsINC code: MMs00775608

Type: Ionized
Formula: C₂₂H₃₀ClN₂O₃+

SMILES:

Clc1ccccc1C[NH2+]Cc1cc(OCC)c(OCC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C22H29ClN2O3/c1-5-27-20-12-16(13-24-14-17-8-6-7-9-18(17)23)10-11-19(20)28-15-21(26)25-22(2,3)4/h6-12,24H,5,13-15H2,1-4H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8064 kcal/mol

Physical Properties
Molecular Weight: 405.946 g/mol	logS: -5.18535	SlogP: 3.8286	Reactive groups: 0

Topological Properties
Globularity: 0.104458	Sterimol/B1: 2.29199	Sterimol/B2: 3.37162	Sterimol/B3: 6.26155
Sterimol/B4: 10.2077	Sterimol/L: 18.9918

Surface and Volume Properties
Accessible surface: 753.653	Positive charged surface: 502.155	Negative charged surface: 251.499	Volume: 408.375
Hydrophobic surface: 613.988	Hydrophilic surface: 139.665

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:

MMs00775607
CHEMBRIDGE-ZINC04670827