MMsINC Database Search


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MMsINC code: MMs00882648

Type: Tautomer
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O3/c1-14-4-6-15(7-5-14)19-18(20(26)16-8-10-17(23)11-9-16)21(27)22(28)25(19)13-12-24(2)3/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4359 kcal/mol

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

Topological Properties
Globularity: 0.0888413	Sterimol/B1: 2.11657	Sterimol/B2: 3.67449	Sterimol/B3: 3.85272
Sterimol/B4: 9.6555	Sterimol/L: 18.0465

Surface and Volume Properties
Accessible surface: 654.826	Positive charged surface: 373.589	Negative charged surface: 281.238	Volume: 374.625
Hydrophobic surface: 553.015	Hydrophilic surface: 101.811

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

search links for this molecule:

Parent related molecule:

MMs00882647
CHEMDIV-ZINC02502106