MMsINC Database Search


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MMsINC code: MMs00681599

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)C1CCN(CC1)Cc1ccc(OC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9363 kcal/mol

Physical Properties
Molecular Weight: 402.922 g/mol	logS: -4.34071	SlogP: 4.4184	Reactive groups: 0

Topological Properties
Globularity: 0.08305	Sterimol/B1: 2.23416	Sterimol/B2: 3.87337	Sterimol/B3: 4.6029
Sterimol/B4: 9.23497	Sterimol/L: 17.8634

Surface and Volume Properties
Accessible surface: 696.023	Positive charged surface: 494.26	Negative charged surface: 201.763	Volume: 387.875
Hydrophobic surface: 636.509	Hydrophilic surface: 59.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00681600
CHEMBRIDGE-ZINC01179397