MMsINC Database Search


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MMsINC code: MMs02673014

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)N(C)C2CCCCC2)cc1

InChI:

InChI=1/C15H21ClN2O/c1-11-10-12(16)8-9-14(11)17-15(19)18(2)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0626 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -3.6881	SlogP: 4.44482	Reactive groups: 0

Topological Properties
Globularity: 0.0683441	Sterimol/B1: 1.969	Sterimol/B2: 3.4818	Sterimol/B3: 3.56374
Sterimol/B4: 6.83265	Sterimol/L: 16.1215

Surface and Volume Properties
Accessible surface: 518.859	Positive charged surface: 330.826	Negative charged surface: 188.033	Volume: 278.5
Hydrophobic surface: 494.192	Hydrophilic surface: 24.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.