MMsINC Database Search


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MMsINC code: MMs00341056

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCCCNC(=O)c1ncccc1

InChI:

InChI=1/C17H18ClN3O2/c18-14-7-5-13(6-8-14)12-16(22)20-10-3-11-21-17(23)15-4-1-2-9-19-15/h1-2,4-9H,3,10-12H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5038 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -3.36379	SlogP: 2.21377	Reactive groups: 0

Topological Properties
Globularity: 0.0248694	Sterimol/B1: 3.44439	Sterimol/B2: 3.61772	Sterimol/B3: 3.61987
Sterimol/B4: 4.66793	Sterimol/L: 21.9614

Surface and Volume Properties
Accessible surface: 620.924	Positive charged surface: 377.027	Negative charged surface: 243.897	Volume: 311.75
Hydrophobic surface: 513.552	Hydrophilic surface: 107.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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.