MMsINC Database Search


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MMsINC code: MMs01737138

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1CC(=O)N2C(Cc3c(C2)cccc3)C1=O

InChI:

InChI=1/C19H17ClN2O2/c20-16-7-5-13(6-8-16)10-21-12-18(23)22-11-15-4-2-1-3-14(15)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)=107.877 kcal/mol

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

Topological Properties
Globularity: 0.113012	Sterimol/B1: 3.01763	Sterimol/B2: 3.69139	Sterimol/B3: 4.44099
Sterimol/B4: 6.82317	Sterimol/L: 15.4174

Surface and Volume Properties
Accessible surface: 550.676	Positive charged surface: 299.798	Negative charged surface: 250.877	Volume: 311.875
Hydrophobic surface: 471.775	Hydrophilic surface: 78.901

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.