MMsINC Database Search


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MMsINC code: MMs01145895

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCCC)-c2ccccc2)cc1

InChI:

InChI=1/C19H18ClN3O/c1-2-12-21-19(24)18-13-17(14-6-4-3-5-7-14)22-23(18)16-10-8-15(20)9-11-16/h3-11,13H,2,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4673 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.49629	SlogP: 4.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0296438	Sterimol/B1: 2.70294	Sterimol/B2: 2.81042	Sterimol/B3: 3.04234
Sterimol/B4: 11.6651	Sterimol/L: 15.7765

Surface and Volume Properties
Accessible surface: 616.401	Positive charged surface: 329.288	Negative charged surface: 287.113	Volume: 325.375
Hydrophobic surface: 540.998	Hydrophilic surface: 75.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.