MMsINC Database Search


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MMsINC code: MMs03179717

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)NCCN(C)C

InChI:

InChI=1/C13H18ClN3O2/c1-17(2)8-7-15-12(18)9-16-13(19)10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4481 kcal/mol

Physical Properties
Molecular Weight: 283.759 g/mol	logS: -2.33576	SlogP: 0.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0158366	Sterimol/B1: 2.41354	Sterimol/B2: 2.84729	Sterimol/B3: 3.61545
Sterimol/B4: 5.44264	Sterimol/L: 19.1896

Surface and Volume Properties
Accessible surface: 547.516	Positive charged surface: 358.984	Negative charged surface: 188.533	Volume: 268.875
Hydrophobic surface: 446.97	Hydrophilic surface: 100.546

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

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Ions/Tautomers related molecules

MMs03179718
PUBCHEM-ZINC04866620