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MMsINC code: MMs00407278

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)-c1oc(cc1)CNCc1ncccc1

InChI:

InChI=1/C17H15ClN2O/c18-14-5-3-4-13(10-14)17-8-7-16(21-17)12-19-11-15-6-1-2-9-20-15/h1-10,19H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5693 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.6691	SlogP: 4.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0743205	Sterimol/B1: 2.52977	Sterimol/B2: 3.63846	Sterimol/B3: 4.17744
Sterimol/B4: 6.65622	Sterimol/L: 17.3997

Surface and Volume Properties
Accessible surface: 573.667	Positive charged surface: 319.515	Negative charged surface: 254.152	Volume: 285.5
Hydrophobic surface: 527.114	Hydrophilic surface: 46.553

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

MMs00407279
ASINEX-ZINC04942893