MMsINC Database Search


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MMsINC code: MMs00509278

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C(N(CC)CC)c1cncc(C(=O)N(CC)CC)c1-c1ccccc1

InChI:

InChI=1/C21H27N3O2/c1-5-23(6-2)20(25)17-14-22-15-18(21(26)24(7-3)8-4)19(17)16-12-10-9-11-13-16/h9-15H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5422 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -3.94224	SlogP: 3.7126	Reactive groups: 0

Topological Properties
Globularity: 0.166404	Sterimol/B1: 2.89511	Sterimol/B2: 4.07953	Sterimol/B3: 5.05265
Sterimol/B4: 6.70745	Sterimol/L: 16.3138

Surface and Volume Properties
Accessible surface: 594.437	Positive charged surface: 419.687	Negative charged surface: 174.468	Volume: 365
Hydrophobic surface: 470.369	Hydrophilic surface: 124.068

Pharmacophoric Properties
Hydrogen bond donors: 0	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.