MMsINC Database Search


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MMsINC code: MMs01737204

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CN1CC(=O)N2C(Cc3c(C2)cccc3)C1=O

InChI:

InChI=1/C19H17ClN2O2/c20-16-8-4-3-7-15(16)10-21-12-18(23)22-11-14-6-2-1-5-13(14)9-17(22)19(21)24/h1-8,17H,9-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.725 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.3265	SlogP: 3.16847	Reactive groups: 0

Topological Properties
Globularity: 0.086052	Sterimol/B1: 2.85234	Sterimol/B2: 3.73087	Sterimol/B3: 3.88944
Sterimol/B4: 5.89019	Sterimol/L: 16.0818

Surface and Volume Properties
Accessible surface: 539.847	Positive charged surface: 303.681	Negative charged surface: 236.166	Volume: 310.875
Hydrophobic surface: 465.46	Hydrophilic surface: 74.387

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.