MMsINC Database Search


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MMsINC code: MMs03040274

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H16Cl2N2O2/c1-25-19(24)15-9-11-10-5-2-3-8-14(10)22-17(11)18(23-15)16-12(20)6-4-7-13(16)21/h2-8,15,18,22-23H,9H2,1H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6655 kcal/mol

Physical Properties
Molecular Weight: 375.255 g/mol	logS: -5.39672	SlogP: 4.34687	Reactive groups: 0

Topological Properties
Globularity: 0.274228	Sterimol/B1: 2.47721	Sterimol/B2: 2.57972	Sterimol/B3: 6.05814
Sterimol/B4: 9.01636	Sterimol/L: 13.3973

Surface and Volume Properties
Accessible surface: 556.016	Positive charged surface: 301.998	Negative charged surface: 250.772	Volume: 325
Hydrophobic surface: 496.077	Hydrophilic surface: 59.939

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

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.