MMsINC Database Search


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MMsINC code: MMs01277107

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C1(NC(=O)N(CCOc2ccccc2C)C1=O)C

InChI:

InChI=1/C19H18Cl2N2O3/c1-12-5-3-4-6-16(12)26-10-9-23-17(24)19(2,22-18(23)25)14-8-7-13(20)11-15(14)21/h3-8,11H,9-10H2,1-2H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5918 kcal/mol

Physical Properties
Molecular Weight: 393.27 g/mol	logS: -5.60337	SlogP: 4.45932	Reactive groups: 0

Topological Properties
Globularity: 0.0900386	Sterimol/B1: 2.20074	Sterimol/B2: 4.14406	Sterimol/B3: 4.30984
Sterimol/B4: 6.83062	Sterimol/L: 18.4996

Surface and Volume Properties
Accessible surface: 604.947	Positive charged surface: 304.364	Negative charged surface: 300.583	Volume: 344.625
Hydrophobic surface: 529.73	Hydrophilic surface: 75.217

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.