MMsINC Database Search


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MMsINC code: MMs01278154

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)C(N2C(=O)C3(NC2=O)CCCC3)C)cc1

InChI:

InChI=1/C16H18ClN3O3/c1-10(13(21)18-12-6-4-11(17)5-7-12)20-14(22)16(19-15(20)23)8-2-3-9-16/h4-7,10H,2-3,8-9H2,1H3,(H,18,21)(H,19,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5331 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -4.04834	SlogP: 2.5316	Reactive groups: 0

Topological Properties
Globularity: 0.05259	Sterimol/B1: 2.1566	Sterimol/B2: 3.59782	Sterimol/B3: 3.999
Sterimol/B4: 7.41254	Sterimol/L: 17.1996

Surface and Volume Properties
Accessible surface: 561.694	Positive charged surface: 316.606	Negative charged surface: 245.088	Volume: 297.5
Hydrophobic surface: 437.092	Hydrophilic surface: 124.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.