MMsINC Database Search


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MMsINC code: MMs01941962

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]c3cc(OC)c(OC)cc3c2)ccc1

InChI:

InChI=1/C21H22ClN3O3/c1-27-19-11-14-10-18(23-17(14)13-20(19)28-2)21(26)25-8-6-24(7-9-25)16-5-3-4-15(22)12-16/h3-5,10-13,23H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.275 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -4.57348	SlogP: 3.8009	Reactive groups: 0

Topological Properties
Globularity: 0.0626625	Sterimol/B1: 2.30101	Sterimol/B2: 3.71307	Sterimol/B3: 5.86095
Sterimol/B4: 6.99618	Sterimol/L: 19.4205

Surface and Volume Properties
Accessible surface: 660.508	Positive charged surface: 430.107	Negative charged surface: 224.546	Volume: 369
Hydrophobic surface: 583.596	Hydrophilic surface: 76.912

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.