MMsINC Database Search


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MMsINC code: MMs03844115

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C16H17ClN2O/c1-3-11(2)12-4-7-14(8-5-12)19-16(20)13-6-9-15(17)18-10-13/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -5.16186	SlogP: 4.5008	Reactive groups: 0

Topological Properties
Globularity: 0.0372919	Sterimol/B1: 2.48108	Sterimol/B2: 2.96642	Sterimol/B3: 4.44487
Sterimol/B4: 4.50507	Sterimol/L: 18.4082

Surface and Volume Properties
Accessible surface: 533.996	Positive charged surface: 295.193	Negative charged surface: 238.803	Volume: 278
Hydrophobic surface: 431.835	Hydrophilic surface: 102.161

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

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.