MMsINC Database Search


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MMsINC code: MMs03188883

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C(NCCC)c1ccccc1NC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21N3O2/c1-2-14-22-20(25)17-11-5-6-12-19(17)24-21(26)23-18-13-7-9-15-8-3-4-10-16(15)18/h3-13H,2,14H2,1H3,(H,22,25)(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8564 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.80504	SlogP: 4.6236	Reactive groups: 0

Topological Properties
Globularity: 0.0587873	Sterimol/B1: 2.10504	Sterimol/B2: 3.82042	Sterimol/B3: 4.64095
Sterimol/B4: 9.26768	Sterimol/L: 18.6273

Surface and Volume Properties
Accessible surface: 626.526	Positive charged surface: 379.442	Negative charged surface: 235.815	Volume: 340.625
Hydrophobic surface: 531.888	Hydrophilic surface: 94.638

Pharmacophoric Properties
Hydrogen bond donors: 3	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.