MMsINC Database Search


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MMsINC code: MMs00936891

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C24H19ClN2O2/c1-15-22(18-9-5-6-10-20(18)26-15)24(29)19-13-17(25)11-12-21(19)27(23(24)28)14-16-7-3-2-4-8-16/h2-13,26,29H,14H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.686 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -6.27422	SlogP: 5.49032	Reactive groups: 0

Topological Properties
Globularity: 0.165807	Sterimol/B1: 2.33004	Sterimol/B2: 4.1325	Sterimol/B3: 5.20257
Sterimol/B4: 9.25011	Sterimol/L: 15.8805

Surface and Volume Properties
Accessible surface: 622.346	Positive charged surface: 321.672	Negative charged surface: 298.678	Volume: 375.75
Hydrophobic surface: 538.648	Hydrophilic surface: 83.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.