MMsINC Database Search


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MMsINC code: MMs03429148

Type: Neutral
Formula: C₁₅H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)CC=1C(CC)=C(NC(=O)C=1N)C

InChI:

InChI=1/C15H17ClN2O/c1-3-12-9(2)18-15(19)14(17)13(12)8-10-4-6-11(16)7-5-10/h4-7H,3,8,17H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4247 kcal/mol

Physical Properties
Molecular Weight: 276.767 g/mol	logS: -3.85883	SlogP: 2.90907	Reactive groups: 0

Topological Properties
Globularity: 0.221455	Sterimol/B1: 2.32597	Sterimol/B2: 2.56288	Sterimol/B3: 5.62569
Sterimol/B4: 7.52863	Sterimol/L: 13.2435

Surface and Volume Properties
Accessible surface: 477.948	Positive charged surface: 254.918	Negative charged surface: 223.029	Volume: 261.875
Hydrophobic surface: 350.278	Hydrophilic surface: 127.67

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.