MMsINC Database Search


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MMsINC code: MMs00435918

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CC(=O)NCCCNC(=O)c1occc1

InChI:

InChI=1/C16H17ClN2O3/c17-13-6-4-12(5-7-13)11-15(20)18-8-2-9-19-16(21)14-3-1-10-22-14/h1,3-7,10H,2,8-9,11H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5861 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -4.22058	SlogP: 2.41177	Reactive groups: 0

Topological Properties
Globularity: 0.0280696	Sterimol/B1: 3.6186	Sterimol/B2: 3.61941	Sterimol/B3: 3.64363
Sterimol/B4: 3.99595	Sterimol/L: 21.8122

Surface and Volume Properties
Accessible surface: 600.898	Positive charged surface: 334.739	Negative charged surface: 266.16	Volume: 299
Hydrophobic surface: 499.227	Hydrophilic surface: 101.671

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.