MMsINC Database Search


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MMsINC code: MMs02784505

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1oc2cc(C)c(cc2n1)C

InChI:

InChI=1/C23H19ClN2O2/c1-14-11-20-21(12-15(14)2)28-23(26-20)17-5-9-19(10-6-17)25-22(27)13-16-3-7-18(24)8-4-16/h3-12H,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.857 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -8.41414	SlogP: 5.94621	Reactive groups: 0

Topological Properties
Globularity: 0.0241251	Sterimol/B1: 3.29269	Sterimol/B2: 3.30988	Sterimol/B3: 4.30928
Sterimol/B4: 7.18126	Sterimol/L: 21.1595

Surface and Volume Properties
Accessible surface: 685.022	Positive charged surface: 372.154	Negative charged surface: 312.868	Volume: 369.375
Hydrophobic surface: 607.918	Hydrophilic surface: 77.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.