MMsINC Database Search


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MMsINC code: MMs03328521

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2cc(ccc2n1)C)\C=C\c1ccccc1

InChI:

InChI=1/C22H23N3O/c1-16-7-9-19-20(15-16)24-22(23-19)18-11-13-25(14-12-18)21(26)10-8-17-5-3-2-4-6-17/h2-10,15,18H,11-14H2,1H3,(H,23,24)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9907 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.91259	SlogP: 4.29072	Reactive groups: 0

Topological Properties
Globularity: 0.0658388	Sterimol/B1: 2.53519	Sterimol/B2: 2.6042	Sterimol/B3: 5.39881
Sterimol/B4: 7.33845	Sterimol/L: 19.9763

Surface and Volume Properties
Accessible surface: 648.648	Positive charged surface: 395.092	Negative charged surface: 253.556	Volume: 350.375
Hydrophobic surface: 576.904	Hydrophilic surface: 71.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.