MMsINC Database Search


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MMsINC code: MMs00786030

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(Nc1ccccc1N1CCN(CC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23N3O/c1-24-12-14-25(15-13-24)21-9-5-4-8-20(21)23-22(26)19-11-10-17-6-2-3-7-18(17)16-19/h2-11,16H,12-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.619 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -5.20689	SlogP: 3.8439	Reactive groups: 0

Topological Properties
Globularity: 0.0551491	Sterimol/B1: 1.969	Sterimol/B2: 3.4341	Sterimol/B3: 3.91749
Sterimol/B4: 10.5863	Sterimol/L: 15.8265

Surface and Volume Properties
Accessible surface: 611.497	Positive charged surface: 411.426	Negative charged surface: 190.578	Volume: 350.375
Hydrophobic surface: 568.069	Hydrophilic surface: 43.428

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

MMs00786031
CHEMBRIDGE-ZINC04758679