MMsINC Database Search


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MMsINC code: MMs02654222

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCC(C)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O/c1-16(2)13-14-23-22(26)21-15-20(18-7-5-4-6-8-18)24-25(21)19-11-9-17(3)10-12-19/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1798 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.26636	SlogP: 4.62362	Reactive groups: 0

Topological Properties
Globularity: 0.038927	Sterimol/B1: 1.969	Sterimol/B2: 3.00644	Sterimol/B3: 3.53977
Sterimol/B4: 13.7598	Sterimol/L: 17.1437

Surface and Volume Properties
Accessible surface: 671.616	Positive charged surface: 416.298	Negative charged surface: 255.318	Volume: 361.375
Hydrophobic surface: 581.991	Hydrophilic surface: 89.625

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.