MMsINC Database Search


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MMsINC code: MMs00335464

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCCC(=O)NC1CCCCC1

InChI:

InChI=1/C18H22ClN3O2/c19-14-11-9-13(10-12-14)18-21-17(24-22-18)8-4-7-16(23)20-15-5-2-1-3-6-15/h9-12,15H,1-8H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6026 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -5.68045	SlogP: 4.16157	Reactive groups: 0

Topological Properties
Globularity: 0.0324816	Sterimol/B1: 2.25525	Sterimol/B2: 4.41792	Sterimol/B3: 4.49319
Sterimol/B4: 4.83507	Sterimol/L: 20.8508

Surface and Volume Properties
Accessible surface: 636.205	Positive charged surface: 397.588	Negative charged surface: 238.617	Volume: 330
Hydrophobic surface: 549.143	Hydrophilic surface: 87.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.