MMsINC Database Search


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MMsINC code: MMs03643568

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1ccc(nc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C22H21N3O/c26-22(24-14-16-5-2-1-3-6-16)19-10-12-21(23-15-19)25-20-11-9-17-7-4-8-18(17)13-20/h1-3,5-6,9-13,15H,4,7-8,14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.92 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.33337	SlogP: 4.51024	Reactive groups: 0

Topological Properties
Globularity: 0.0422693	Sterimol/B1: 2.51726	Sterimol/B2: 3.6116	Sterimol/B3: 3.70135
Sterimol/B4: 9.03368	Sterimol/L: 17.5315

Surface and Volume Properties
Accessible surface: 648.483	Positive charged surface: 418.177	Negative charged surface: 230.306	Volume: 345.125
Hydrophobic surface: 572.3	Hydrophilic surface: 76.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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.