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MMsINC code: MMs01830151

Type: Neutral
Formula: C₂₂H₃₁N₃O

SMILES:

O=C(CN1CCN(CC1)C1CCCCC1)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C22H31N3O/c1-16-8-9-19-20(14-16)23-17(2)22(19)21(26)15-24-10-12-25(13-11-24)18-6-4-3-5-7-18/h8-9,14,18,23H,3-7,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.822 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -4.18276	SlogP: 3.91774	Reactive groups: 0

Topological Properties
Globularity: 0.0437535	Sterimol/B1: 2.86814	Sterimol/B2: 3.29198	Sterimol/B3: 4.42618
Sterimol/B4: 7.26567	Sterimol/L: 19.8639

Surface and Volume Properties
Accessible surface: 654.272	Positive charged surface: 470.642	Negative charged surface: 178.492	Volume: 369.875
Hydrophobic surface: 597.746	Hydrophilic surface: 56.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01830152
IBS-ZINC02314039