MMsINC Database Search


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MMsINC code: MMs00805548

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1cc(ccc1OC)C1NC(=O)NC(C)=C1C(=O)N(CC)CC

InChI:

InChI=1/C17H22ClN3O3/c1-5-21(6-2)16(22)14-10(3)19-17(23)20-15(14)11-7-8-13(24-4)12(18)9-11/h7-9,15H,5-6H2,1-4H3,(H2,19,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.438 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -3.61506	SlogP: 2.9404	Reactive groups: 0

Topological Properties
Globularity: 0.20554	Sterimol/B1: 2.55375	Sterimol/B2: 2.63381	Sterimol/B3: 5.96561
Sterimol/B4: 9.39471	Sterimol/L: 13.6614

Surface and Volume Properties
Accessible surface: 575.198	Positive charged surface: 358.85	Negative charged surface: 216.348	Volume: 328.375
Hydrophobic surface: 420.274	Hydrophilic surface: 154.924

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.