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MMsINC code: MMs01072034

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C22H25N3O/c1-16-17(2)23-21-9-8-19(14-20(16)21)22(26)25-12-10-24(11-13-25)15-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.096 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.00341	SlogP: 4.00914	Reactive groups: 0

Topological Properties
Globularity: 0.0919799	Sterimol/B1: 2.41831	Sterimol/B2: 3.96474	Sterimol/B3: 5.39467
Sterimol/B4: 7.77367	Sterimol/L: 16.0821

Surface and Volume Properties
Accessible surface: 625.311	Positive charged surface: 412.715	Negative charged surface: 208.506	Volume: 354.875
Hydrophobic surface: 555.893	Hydrophilic surface: 69.418

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

MMs01072035
CHEMDIV-ZINC07007428