MMsINC Database Search


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MMsINC code: MMs00805549

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9822 kcal/mol

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

Topological Properties
Globularity: 0.135164	Sterimol/B1: 2.48077	Sterimol/B2: 3.42171	Sterimol/B3: 4.17128
Sterimol/B4: 10.0318	Sterimol/L: 14.6525

Surface and Volume Properties
Accessible surface: 571.241	Positive charged surface: 362.797	Negative charged surface: 208.443	Volume: 325.5
Hydrophobic surface: 416.071	Hydrophilic surface: 155.17

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.