MMsINC Database Search


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MMsINC code: MMs02581357

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccc2c(ncc(C(O)=O)c2Nc2ccc(N(C)C)cc2)c1C

InChI:

InChI=1/C19H18ClN3O2/c1-11-16(20)9-8-14-17(11)21-10-15(19(24)25)18(14)22-12-4-6-13(7-5-12)23(2)3/h4-10H,1-3H3,(H,21,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.075 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -4.38531	SlogP: 4.70442	Reactive groups: 0

Topological Properties
Globularity: 0.131173	Sterimol/B1: 3.04735	Sterimol/B2: 4.46893	Sterimol/B3: 5.15822
Sterimol/B4: 8.08042	Sterimol/L: 15.452

Surface and Volume Properties
Accessible surface: 585.394	Positive charged surface: 387.619	Negative charged surface: 194.9	Volume: 329.625
Hydrophobic surface: 476.881	Hydrophilic surface: 108.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02581358
OTAVA-ZINC02889543