MMsINC Database Search


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MMsINC code: MMs00851975

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCCC1)C

InChI:

InChI=1/C19H25ClN2O2/c1-19(18(24)21-15-8-3-2-4-9-15)12-11-17(23)22(19)13-14-7-5-6-10-16(14)20/h5-7,10,15H,2-4,8-9,11-13H2,1H3,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1129 kcal/mol

Physical Properties
Molecular Weight: 348.874 g/mol	logS: -4.36276	SlogP: 3.9364	Reactive groups: 0

Topological Properties
Globularity: 0.133554	Sterimol/B1: 2.4139	Sterimol/B2: 4.34093	Sterimol/B3: 4.51281
Sterimol/B4: 6.73146	Sterimol/L: 16.5312

Surface and Volume Properties
Accessible surface: 573.274	Positive charged surface: 360.908	Negative charged surface: 212.365	Volume: 337.25
Hydrophobic surface: 514.331	Hydrophilic surface: 58.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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.