MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02957888

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)N1CCNCC1

InChI:

InChI=1/C15H18ClN3O2/c1-11(20)18-14(10-12-2-4-13(16)5-3-12)15(21)19-8-6-17-7-9-19/h2-5,10,17H,6-9H2,1H3,(H,18,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9911 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -2.82639	SlogP: 1.2488	Reactive groups: 0

Topological Properties
Globularity: 0.234859	Sterimol/B1: 2.49915	Sterimol/B2: 3.68107	Sterimol/B3: 4.48265
Sterimol/B4: 7.71632	Sterimol/L: 14.5463

Surface and Volume Properties
Accessible surface: 518.963	Positive charged surface: 330.307	Negative charged surface: 188.656	Volume: 285.5
Hydrophobic surface: 436.462	Hydrophilic surface: 82.501

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02957889
PUBCHEM-ZINC02910302