MMsINC Database Search


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MMsINC code: MMs00711634

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NC1CCCCC1

InChI:

InChI=1/C15H19ClN2O2/c16-12-8-6-11(7-9-12)10-17-14(19)15(20)18-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0735 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.90901	SlogP: 2.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0508215	Sterimol/B1: 2.71645	Sterimol/B2: 2.89686	Sterimol/B3: 4.25504
Sterimol/B4: 4.99678	Sterimol/L: 18.1659

Surface and Volume Properties
Accessible surface: 548.692	Positive charged surface: 331.676	Negative charged surface: 217.016	Volume: 280.375
Hydrophobic surface: 449.171	Hydrophilic surface: 99.521

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.