MMsINC Database Search


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MMsINC code: MMs01059886

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.222 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -3.95338	SlogP: 4.11674	Reactive groups: 0

Topological Properties
Globularity: 0.0821424	Sterimol/B1: 2.44783	Sterimol/B2: 2.89385	Sterimol/B3: 5.79118
Sterimol/B4: 7.31898	Sterimol/L: 17.3791

Surface and Volume Properties
Accessible surface: 628.069	Positive charged surface: 415.072	Negative charged surface: 208.357	Volume: 356
Hydrophobic surface: 576.89	Hydrophilic surface: 51.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.