MMsINC Database Search


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MMsINC code: MMs00239835

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1203 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.66821	SlogP: 4.41451	Reactive groups: 0

Topological Properties
Globularity: 0.0311771	Sterimol/B1: 2.24903	Sterimol/B2: 2.73882	Sterimol/B3: 4.37589
Sterimol/B4: 8.71977	Sterimol/L: 20.1186

Surface and Volume Properties
Accessible surface: 659.322	Positive charged surface: 412.943	Negative charged surface: 246.379	Volume: 355
Hydrophobic surface: 598.119	Hydrophilic surface: 61.203

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.