MMsINC Database Search


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MMsINC code: MMs01121470

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)N(Cc2ccccc2)Cc2occc2)ccc1

InChI:

InChI=1/C19H17ClN2O2/c20-16-8-4-9-17(12-16)21-19(23)22(14-18-10-5-11-24-18)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4989 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.34386	SlogP: 5.7001	Reactive groups: 0

Topological Properties
Globularity: 0.135402	Sterimol/B1: 2.93919	Sterimol/B2: 3.43644	Sterimol/B3: 5.26785
Sterimol/B4: 9.75043	Sterimol/L: 14.351

Surface and Volume Properties
Accessible surface: 588.69	Positive charged surface: 285.53	Negative charged surface: 303.16	Volume: 323.375
Hydrophobic surface: 549.203	Hydrophilic surface: 39.487

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

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.