MMsINC Database Search


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MMsINC code: MMs02373166

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cccc2

InChI:

InChI=1/C21H21ClN2O4/c1-26-17-9-12-8-15(23-18(12)20(28-3)19(17)27-2)21(25)24-11-13(10-22)14-6-4-5-7-16(14)24/h4-9,13,23H,10-11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.862 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -4.66655	SlogP: 4.1765	Reactive groups: 1

Topological Properties
Globularity: 0.0311686	Sterimol/B1: 2.21727	Sterimol/B2: 2.67994	Sterimol/B3: 3.93954
Sterimol/B4: 7.99855	Sterimol/L: 17.8033

Surface and Volume Properties
Accessible surface: 647.404	Positive charged surface: 433.308	Negative charged surface: 208.533	Volume: 365.125
Hydrophobic surface: 531.509	Hydrophilic surface: 115.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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.