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MMsINC code: MMs00839072

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C1N(N=C(c2c1cccc2)c1cc(CN2CCCCC2)c(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.785 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.95288	SlogP: 4.08532	Reactive groups: 0

Topological Properties
Globularity: 0.185446	Sterimol/B1: 2.57484	Sterimol/B2: 2.94619	Sterimol/B3: 6.4782
Sterimol/B4: 7.91356	Sterimol/L: 15.6465

Surface and Volume Properties
Accessible surface: 618.097	Positive charged surface: 442.839	Negative charged surface: 175.258	Volume: 352.875
Hydrophobic surface: 562.739	Hydrophilic surface: 55.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00839073
CHEMDIV-ZINC00204009