MMsINC Database Search


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MMsINC code: MMs00162810

Type: Neutral
Formula: C₁₅H₁₉ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)C1C(C)(C)C1C=C(C)C

InChI:

InChI=1/C15H19ClN2O/c1-9(2)7-11-13(15(11,3)4)14(19)18-12-6-5-10(16)8-17-12/h5-8,11,13H,1-4H3,(H,17,18,19)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1243 kcal/mol

Physical Properties
Molecular Weight: 278.783 g/mol	logS: -4.05232	SlogP: 3.9119	Reactive groups: 0

Topological Properties
Globularity: 0.111415	Sterimol/B1: 2.38735	Sterimol/B2: 3.47636	Sterimol/B3: 4.60333
Sterimol/B4: 6.57337	Sterimol/L: 16.612

Surface and Volume Properties
Accessible surface: 541.436	Positive charged surface: 321.276	Negative charged surface: 220.161	Volume: 279
Hydrophobic surface: 486.029	Hydrophilic surface: 55.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.