MMsINC Database Search


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MMsINC code: MMs00090116

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CC(CCC1)C

InChI:

InChI=1/C17H19ClN2O2/c1-11-6-5-9-20(10-11)17(21)15-12(2)22-19-16(15)13-7-3-4-8-14(13)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2939 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.47015	SlogP: 4.17552	Reactive groups: 0

Topological Properties
Globularity: 0.267776	Sterimol/B1: 2.33486	Sterimol/B2: 3.69175	Sterimol/B3: 4.72169
Sterimol/B4: 10.0814	Sterimol/L: 11.813

Surface and Volume Properties
Accessible surface: 524.672	Positive charged surface: 297.235	Negative charged surface: 227.437	Volume: 298.875
Hydrophobic surface: 464.191	Hydrophilic surface: 60.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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.