MMsINC Database Search


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MMsINC code: MMs02258509

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ccccc1CC(NC(=O)c1cccnc1)(C)C

InChI:

InChI=1/C16H17ClN2O/c1-16(2,10-12-6-3-4-8-14(12)17)19-15(20)13-7-5-9-18-11-13/h3-9,11H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.272 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -3.49095	SlogP: 3.48607	Reactive groups: 0

Topological Properties
Globularity: 0.0837582	Sterimol/B1: 2.16517	Sterimol/B2: 3.3413	Sterimol/B3: 4.33808
Sterimol/B4: 5.44561	Sterimol/L: 16.3812

Surface and Volume Properties
Accessible surface: 495.885	Positive charged surface: 288.343	Negative charged surface: 207.542	Volume: 275.5
Hydrophobic surface: 431.423	Hydrophilic surface: 64.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.