MMsINC Database Search


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MMsINC code: MMs00775316

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂

SMILES:

Clc1ccc(N2CCN(\N=C/c3cc(OC)ccc3OC)CC2)cc1

InChI:

InChI=1/C19H22ClN3O2/c1-24-18-7-8-19(25-2)15(13-18)14-21-23-11-9-22(10-12-23)17-5-3-16(20)4-6-17/h3-8,13-14H,9-12H2,1-2H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.618 kcal/mol

Physical Properties
Molecular Weight: 359.857 g/mol	logS: -3.96427	SlogP: 3.5133	Reactive groups: 0

Topological Properties
Globularity: 0.109175	Sterimol/B1: 2.30985	Sterimol/B2: 4.06602	Sterimol/B3: 4.5843
Sterimol/B4: 8.27776	Sterimol/L: 18.1004

Surface and Volume Properties
Accessible surface: 608.728	Positive charged surface: 424.191	Negative charged surface: 184.536	Volume: 340
Hydrophobic surface: 551.163	Hydrophilic surface: 57.565

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.