MMsINC Database Search


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MMsINC code: MMs01651306

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)C=1C(NC(=O)NC=1C)c1cc(OC)ccc1OC

InChI:

InChI=1/C20H19ClN2O4/c1-11-17(19(24)12-4-6-13(21)7-5-12)18(23-20(25)22-11)15-10-14(26-2)8-9-16(15)27-3/h4-10,18H,1-3H3,(H2,22,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -5.04369	SlogP: 3.9635	Reactive groups: 1

Topological Properties
Globularity: 0.52573	Sterimol/B1: 4.23692	Sterimol/B2: 6.04188	Sterimol/B3: 6.67987
Sterimol/B4: 6.82049	Sterimol/L: 12.6313

Surface and Volume Properties
Accessible surface: 579.322	Positive charged surface: 354.843	Negative charged surface: 224.479	Volume: 345.625
Hydrophobic surface: 453.865	Hydrophilic surface: 125.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.