MMsINC Database Search


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MMsINC code: MMs00119878

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc2c(cc1OC)c1c(nc2CCC)n(nc1)-c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-4-8-18-16-12-20(26-3)19(25-2)11-15(16)17-13-22-24(21(17)23-18)14-9-6-5-7-10-14/h5-7,9-13H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.551 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -6.37341	SlogP: 4.54337	Reactive groups: 0

Topological Properties
Globularity: 0.0423935	Sterimol/B1: 1.969	Sterimol/B2: 2.47165	Sterimol/B3: 3.84962
Sterimol/B4: 10.5036	Sterimol/L: 16.4342

Surface and Volume Properties
Accessible surface: 618.177	Positive charged surface: 431.386	Negative charged surface: 171.971	Volume: 341.25
Hydrophobic surface: 564.625	Hydrophilic surface: 53.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.