MMsINC Database Search


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MMsINC code: MMs01924920

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(C2=NN(C(=O)c3ccccc3)C(C2)c2ccccc2)c(O)cc1

InChI:

InChI=1/C22H17ClN2O2/c23-17-11-12-21(26)18(13-17)19-14-20(15-7-3-1-4-8-15)25(24-19)22(27)16-9-5-2-6-10-16/h1-13,20,26H,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.685 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -5.90196	SlogP: 5.1326	Reactive groups: 0

Topological Properties
Globularity: 0.11325	Sterimol/B1: 3.07107	Sterimol/B2: 3.22285	Sterimol/B3: 5.05514
Sterimol/B4: 10.5067	Sterimol/L: 14.14

Surface and Volume Properties
Accessible surface: 615.413	Positive charged surface: 306.774	Negative charged surface: 308.64	Volume: 350.25
Hydrophobic surface: 561.889	Hydrophilic surface: 53.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.