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MMsINC code: MMs01537484

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H17ClN2O2/c23-18-10-6-15(7-11-18)20-14-21(16-4-2-1-3-5-16)25(24-20)19-12-8-17(9-13-19)22(26)27/h1-13,21H,14H2,(H,26,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.875 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -5.88364	SlogP: 5.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0808921	Sterimol/B1: 2.54396	Sterimol/B2: 3.12921	Sterimol/B3: 4.97596
Sterimol/B4: 9.52645	Sterimol/L: 18.314

Surface and Volume Properties
Accessible surface: 630.41	Positive charged surface: 315.31	Negative charged surface: 315.1	Volume: 352.125
Hydrophobic surface: 524.425	Hydrophilic surface: 105.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01537485
ENAMINE-ZINC04257216