MMsINC Database Search


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MMsINC code: MMs01260193

Type: Neutral
Formula: C₁₄H₂₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)C(NC(=O)N)CC(C)C)ccc1C

InChI:

InChI=1/C14H20ClN3O2/c1-8(2)6-12(18-14(16)20)13(19)17-10-5-4-9(3)11(15)7-10/h4-5,7-8,12H,6H2,1-3H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0047 kcal/mol

Physical Properties
Molecular Weight: 297.786 g/mol	logS: -4.16093	SlogP: 2.66992	Reactive groups: 0

Topological Properties
Globularity: 0.06339	Sterimol/B1: 3.31492	Sterimol/B2: 3.76471	Sterimol/B3: 4.80563
Sterimol/B4: 5.52946	Sterimol/L: 15.3096

Surface and Volume Properties
Accessible surface: 539.179	Positive charged surface: 328.859	Negative charged surface: 210.32	Volume: 281
Hydrophobic surface: 364.692	Hydrophilic surface: 174.487

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.