MMsINC Database Search


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MMsINC code: MMs00704721

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccc(N2C(Nc3c(cccc3)C2=O)c2cc(OCC)c(O)cc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c1-2-28-20-13-14(7-12-19(20)26)21-24-18-6-4-3-5-17(18)22(27)25(21)16-10-8-15(23)9-11-16/h3-13,21,24,26H,2H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.511 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -5.59274	SlogP: 5.3109	Reactive groups: 0

Topological Properties
Globularity: 0.180332	Sterimol/B1: 3.29533	Sterimol/B2: 3.70808	Sterimol/B3: 5.16068
Sterimol/B4: 8.03743	Sterimol/L: 16.6661

Surface and Volume Properties
Accessible surface: 626.46	Positive charged surface: 343.87	Negative charged surface: 282.59	Volume: 360.625
Hydrophobic surface: 502.324	Hydrophilic surface: 124.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.