MMsINC Database Search


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MMsINC code: MMs02695076

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H19ClN2O2/c1-3-12(2)13-4-7-15(8-5-13)22-11-17(21)20-16-9-6-14(18)10-19-16/h4-10,12H,3,11H2,1-2H3,(H,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8671 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -5.23868	SlogP: 4.266	Reactive groups: 0

Topological Properties
Globularity: 0.0249402	Sterimol/B1: 2.36073	Sterimol/B2: 3.32244	Sterimol/B3: 4.87375
Sterimol/B4: 5.04361	Sterimol/L: 20.38

Surface and Volume Properties
Accessible surface: 591.905	Positive charged surface: 354.032	Negative charged surface: 237.873	Volume: 307
Hydrophobic surface: 478.373	Hydrophilic surface: 113.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.