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MMsINC code: MMs01743438

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(CN1CC(N(CC1)c1cc(ccc1)C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H25N3O/c1-16-6-5-7-18(12-16)25-11-10-24(14-17(25)2)15-22(26)20-13-23-21-9-4-3-8-19(20)21/h3-9,12-13,17,23H,10-11,14-15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.536 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.5493	SlogP: 3.86972	Reactive groups: 0

Topological Properties
Globularity: 0.0435443	Sterimol/B1: 2.42689	Sterimol/B2: 2.54339	Sterimol/B3: 4.86048
Sterimol/B4: 7.09494	Sterimol/L: 18.7745

Surface and Volume Properties
Accessible surface: 625.212	Positive charged surface: 408.117	Negative charged surface: 211.961	Volume: 354.75
Hydrophobic surface: 531.2	Hydrophilic surface: 94.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.