MMsINC Database Search


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MMsINC code: MMs02191542

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)N\N=C(\Cc2ccccc2)/C)C)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-13-11-17(20)9-10-18(13)24-15(3)19(23)22-21-14(2)12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,22,23)/b21-14+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.876 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.20457	SlogP: 4.15049	Reactive groups: 0

Topological Properties
Globularity: 0.0498411	Sterimol/B1: 1.98953	Sterimol/B2: 3.65062	Sterimol/B3: 4.05461
Sterimol/B4: 6.75798	Sterimol/L: 19.6078

Surface and Volume Properties
Accessible surface: 640.267	Positive charged surface: 343.569	Negative charged surface: 296.698	Volume: 333.625
Hydrophobic surface: 561.648	Hydrophilic surface: 78.619

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.