MMsINC Database Search


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MMsINC code: MMs02999238

Type: Neutral
Formula: C₁₇H₂₀ClNO

SMILES:

ClC(CC)(C(=O)NC(C)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C17H20ClNO/c1-4-17(3,18)16(20)19-12(2)14-11-7-9-13-8-5-6-10-15(13)14/h5-12H,4H2,1-3H3,(H,19,20)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5139 kcal/mol

Physical Properties
Molecular Weight: 289.806 g/mol	logS: -5.35757	SlogP: 4.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0887448	Sterimol/B1: 3.12567	Sterimol/B2: 4.33323	Sterimol/B3: 4.70698
Sterimol/B4: 5.16101	Sterimol/L: 15.6837

Surface and Volume Properties
Accessible surface: 524.005	Positive charged surface: 278.859	Negative charged surface: 235.073	Volume: 288.125
Hydrophobic surface: 401.18	Hydrophilic surface: 122.825

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.