MMsINC Database Search


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MMsINC code: MMs01233357

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ncccc1C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C16H17ClN2O/c1-3-11(2)12-7-4-5-9-14(12)19-16(20)13-8-6-10-18-15(13)17/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)=88.6907 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.84841	SlogP: 4.5008	Reactive groups: 0

Topological Properties
Globularity: 0.0841728	Sterimol/B1: 1.969	Sterimol/B2: 2.38421	Sterimol/B3: 4.86068
Sterimol/B4: 8.91428	Sterimol/L: 13.2074

Surface and Volume Properties
Accessible surface: 520.898	Positive charged surface: 296.527	Negative charged surface: 224.37	Volume: 278.75
Hydrophobic surface: 433.703	Hydrophilic surface: 87.195

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.