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PUBCHEM-ZINC06761914

MMsINC code: MMs03855241

Type: Ionized
Formula: C₂₂H₂₈ClN₂O₃+

SMILES:

Clc1ccccc1CNC(=O)C1CC[NH+](CC1)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H27ClN2O3/c1-27-20-8-7-16(13-21(20)28-2)15-25-11-9-17(10-12-25)22(26)24-14-18-5-3-4-6-19(18)23/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5142 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.93 g/mol	logS: -4.31632	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.0970515	Sterimol/B1: 2.28499	Sterimol/B2: 3.93479	Sterimol/B3: 6.88192
Sterimol/B4: 7.02689	Sterimol/L: 19.1299

Surface and Volume Properties
Accessible surface: 707.503	Positive charged surface: 507.951	Negative charged surface: 199.553	Volume: 398.75
Hydrophobic surface: 629.02	Hydrophilic surface: 78.483

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:

MMs03855240
PUBCHEM-ZINC06761914