MMsINC Database Search


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MMsINC code: MMs00853171

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N1CCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H23N3O/c1-2-16-9-11-17(12-10-16)23-21-15-19(22(26)25-13-5-6-14-25)18-7-3-4-8-20(18)24-21/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2547 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -5.48666	SlogP: 4.77677	Reactive groups: 0

Topological Properties
Globularity: 0.0357329	Sterimol/B1: 2.76113	Sterimol/B2: 3.99294	Sterimol/B3: 4.04861
Sterimol/B4: 7.71453	Sterimol/L: 18.2053

Surface and Volume Properties
Accessible surface: 627.806	Positive charged surface: 412.65	Negative charged surface: 209.978	Volume: 349.625
Hydrophobic surface: 543.033	Hydrophilic surface: 84.773

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: no related molecules available.