MMsINC Database Search


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MMsINC code: MMs01942896

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]c3c(cc(OC)cc3)c2C)ccc1

InChI:

InChI=1/C21H22ClN3O2/c1-14-18-13-17(27-2)6-7-19(18)23-20(14)21(26)25-10-8-24(9-11-25)16-5-3-4-15(22)12-16/h3-7,12-13,23H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.37 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -4.68357	SlogP: 4.10072	Reactive groups: 0

Topological Properties
Globularity: 0.0834013	Sterimol/B1: 2.32637	Sterimol/B2: 2.59651	Sterimol/B3: 5.78239
Sterimol/B4: 7.05474	Sterimol/L: 19.2068

Surface and Volume Properties
Accessible surface: 636.618	Positive charged surface: 386.53	Negative charged surface: 245.53	Volume: 360.75
Hydrophobic surface: 561.136	Hydrophilic surface: 75.482

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