MMsINC Database Search


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MMsINC code: MMs01427414

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCCC(=O)NCc1n(C)c(cc1)C

InChI:

InChI=1/C18H22ClN3O2/c1-13-5-10-16(22(13)2)12-21-17(23)4-3-11-20-18(24)14-6-8-15(19)9-7-14/h5-10H,3-4,11-12H2,1-2H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7156 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -3.093	SlogP: 3.43892	Reactive groups: 0

Topological Properties
Globularity: 0.0333642	Sterimol/B1: 2.93278	Sterimol/B2: 3.46307	Sterimol/B3: 4.51449
Sterimol/B4: 4.95239	Sterimol/L: 22.3058

Surface and Volume Properties
Accessible surface: 653.018	Positive charged surface: 394.785	Negative charged surface: 258.232	Volume: 335.25
Hydrophobic surface: 550.062	Hydrophilic surface: 102.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.