MMsINC Database Search


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MMsINC code: MMs01120628

Type: Neutral
Formula: C₁₇H₂₃ClN₂O

SMILES:

Clc1ccc(NC(=O)N2CC3(CC(CC2C3)(C)C)C)cc1

InChI:

InChI=1/C17H23ClN2O/c1-16(2)8-14-9-17(3,10-16)11-20(14)15(21)19-13-6-4-12(18)5-7-13/h4-7,14H,8-11H2,1-3H3,(H,19,21)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3099 kcal/mol

Physical Properties
Molecular Weight: 306.837 g/mol	logS: -4.46979	SlogP: 4.7725	Reactive groups: 0

Topological Properties
Globularity: 0.153784	Sterimol/B1: 2.71334	Sterimol/B2: 2.95882	Sterimol/B3: 5.18358
Sterimol/B4: 6.72841	Sterimol/L: 15.4593

Surface and Volume Properties
Accessible surface: 540.235	Positive charged surface: 325.26	Negative charged surface: 214.975	Volume: 301.125
Hydrophobic surface: 457.834	Hydrophilic surface: 82.401

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