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MMsINC code: MMs01893408

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(CN1CCN(CC1)C\C=C\c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H25N3O/c27-23(21-17-24-22-11-5-4-10-20(21)22)18-26-15-13-25(14-16-26)12-6-9-19-7-2-1-3-8-19/h1-11,17,24H,12-16,18H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.439 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.19803	SlogP: 3.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0549665	Sterimol/B1: 2.62785	Sterimol/B2: 3.29209	Sterimol/B3: 4.57714
Sterimol/B4: 8.19157	Sterimol/L: 19.2461

Surface and Volume Properties
Accessible surface: 672.534	Positive charged surface: 431.572	Negative charged surface: 235.003	Volume: 371.375
Hydrophobic surface: 586.341	Hydrophilic surface: 86.193

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

MMs01893409
IBS-ZINC04785994