MMsINC Database Search


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MMsINC code: MMs00090117

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7954 kcal/mol

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

Topological Properties
Globularity: 0.199058	Sterimol/B1: 2.50937	Sterimol/B2: 3.36667	Sterimol/B3: 5.19392
Sterimol/B4: 8.38155	Sterimol/L: 13.163

Surface and Volume Properties
Accessible surface: 532.704	Positive charged surface: 294.471	Negative charged surface: 238.233	Volume: 301.375
Hydrophobic surface: 471.177	Hydrophilic surface: 61.527

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.