MMsINC Database Search


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MMsINC code: MMs00904449

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₃

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C18H24ClN3O3/c19-15-4-2-1-3-14(15)13-22-16(5-6-17(22)23)18(24)20-7-8-21-9-11-25-12-10-21/h1-4,16H,5-13H2,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5062 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -2.75378	SlogP: 1.5458	Reactive groups: 0

Topological Properties
Globularity: 0.0723743	Sterimol/B1: 2.90765	Sterimol/B2: 3.57616	Sterimol/B3: 3.70492
Sterimol/B4: 7.97632	Sterimol/L: 17.3027

Surface and Volume Properties
Accessible surface: 608.547	Positive charged surface: 431.82	Negative charged surface: 176.727	Volume: 342.875
Hydrophobic surface: 524.478	Hydrophilic surface: 84.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00904450
CHEMDIV-ZINC03026095