MMsINC Database Search


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MMsINC code: MMs02624306

Type: Tautomer
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O3/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(23)11-9-15)25(13-12-24(2)3)22(28)21(18)27/h4-11,18-19H,12-13H2,1-3H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.017 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -4.86704	SlogP: 3.25702	Reactive groups: 0

Topological Properties
Globularity: 0.103914	Sterimol/B1: 2.9029	Sterimol/B2: 4.70688	Sterimol/B3: 5.73616
Sterimol/B4: 6.46855	Sterimol/L: 16.6384

Surface and Volume Properties
Accessible surface: 615.644	Positive charged surface: 381.523	Negative charged surface: 234.121	Volume: 376.75
Hydrophobic surface: 512.839	Hydrophilic surface: 102.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02624305
PHARMEK-ZINC04310853