MMsINC Database Search


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MMsINC code: MMs01205648

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc2nc(nc(N3CCOCC3)c2cc1)Cc1ccccc1

InChI:

InChI=1/C19H18ClN3O/c20-15-6-7-16-17(13-15)21-18(12-14-4-2-1-3-5-14)22-19(16)23-8-10-24-11-9-23/h1-7,13H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.127 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.03361	SlogP: 3.71057	Reactive groups: 0

Topological Properties
Globularity: 0.149997	Sterimol/B1: 2.27274	Sterimol/B2: 3.69224	Sterimol/B3: 5.13712
Sterimol/B4: 9.27219	Sterimol/L: 13.4358

Surface and Volume Properties
Accessible surface: 579.068	Positive charged surface: 365.199	Negative charged surface: 210.697	Volume: 320
Hydrophobic surface: 538.273	Hydrophilic surface: 40.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.