MMsINC Database Search


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MMsINC code: MMs02919528

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄

SMILES:

Clc1c(n(nc1C)Cc1oc(cc1)C(=O)Nc1ccc(cc1)C(OCCC)=O)C

InChI:

InChI=1/C21H22ClN3O4/c1-4-11-28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)12-25-14(3)19(22)13(2)24-25/h5-10H,4,11-12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0881 kcal/mol

Physical Properties
Molecular Weight: 415.877 g/mol	logS: -5.62909	SlogP: 4.88014	Reactive groups: 0

Topological Properties
Globularity: 0.0298641	Sterimol/B1: 3.67517	Sterimol/B2: 4.20776	Sterimol/B3: 4.3175
Sterimol/B4: 6.70515	Sterimol/L: 22.4328

Surface and Volume Properties
Accessible surface: 726.277	Positive charged surface: 434.561	Negative charged surface: 291.716	Volume: 386.875
Hydrophobic surface: 594.142	Hydrophilic surface: 132.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.