MMsINC Database Search


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MMsINC code: MMs01295519

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C18H20ClN3O/c1-12(2)13-6-5-7-14(10-13)18(3,4)22-17(23)21-16-9-8-15(19)11-20-16/h5-11H,1H2,2-4H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.454 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -5.06501	SlogP: 5.1364	Reactive groups: 0

Topological Properties
Globularity: 0.0535836	Sterimol/B1: 2.52452	Sterimol/B2: 3.04409	Sterimol/B3: 4.55971
Sterimol/B4: 7.20373	Sterimol/L: 17.4611

Surface and Volume Properties
Accessible surface: 599.597	Positive charged surface: 346.077	Negative charged surface: 253.519	Volume: 321.5
Hydrophobic surface: 479.869	Hydrophilic surface: 119.728

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.