MMsINC Database Search


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MMsINC code: MMs00428191

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(=O)N(CC)C1=O

InChI:

InChI=1/C17H15ClN2O2/c1-2-19-16(21)14-5-3-4-6-15(14)20(17(19)22)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5178 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.55532	SlogP: 4.2087	Reactive groups: 0

Topological Properties
Globularity: 0.129287	Sterimol/B1: 2.74765	Sterimol/B2: 3.30366	Sterimol/B3: 4.48277
Sterimol/B4: 8.45412	Sterimol/L: 13.8678

Surface and Volume Properties
Accessible surface: 516.527	Positive charged surface: 270.747	Negative charged surface: 245.78	Volume: 288.25
Hydrophobic surface: 436.381	Hydrophilic surface: 80.146

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.