MMsINC Database Search


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MMsINC code: MMs00964304

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C22H25N3O/c1-3-5-14-23-22(26)18-15-21(25-20-13-9-7-11-17(18)20)24-19-12-8-6-10-16(19)4-2/h6-13,15H,3-5,14H2,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5837 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.77102	SlogP: 5.07067	Reactive groups: 0

Topological Properties
Globularity: 0.0266264	Sterimol/B1: 2.88811	Sterimol/B2: 3.57989	Sterimol/B3: 3.90632
Sterimol/B4: 10.0159	Sterimol/L: 18.2936

Surface and Volume Properties
Accessible surface: 660.673	Positive charged surface: 424.889	Negative charged surface: 229.825	Volume: 360.375
Hydrophobic surface: 557.838	Hydrophilic surface: 102.835

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.