MMsINC Database Search


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MMsINC code: MMs00090118

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8664 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.7836	SlogP: 4.17552	Reactive groups: 0

Topological Properties
Globularity: 0.191473	Sterimol/B1: 2.55597	Sterimol/B2: 3.81737	Sterimol/B3: 5.25979
Sterimol/B4: 7.98217	Sterimol/L: 13.3837

Surface and Volume Properties
Accessible surface: 532.231	Positive charged surface: 296.126	Negative charged surface: 236.105	Volume: 298.875
Hydrophobic surface: 469.528	Hydrophilic surface: 62.703

Pharmacophoric Properties
Hydrogen bond donors: 0	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.