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MMsINC code: MMs01271853

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

Oc1c2ncccc2c(cc1)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C23H25N3O/c27-22-11-10-20(21-9-4-12-24-23(21)22)18-26-16-14-25(15-17-26)13-5-8-19-6-2-1-3-7-19/h1-12,27H,13-18H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.621 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -3.80337	SlogP: 4.0378	Reactive groups: 0

Topological Properties
Globularity: 0.062099	Sterimol/B1: 3.32	Sterimol/B2: 4.00882	Sterimol/B3: 4.24756
Sterimol/B4: 6.90875	Sterimol/L: 18.9285

Surface and Volume Properties
Accessible surface: 660.135	Positive charged surface: 448.452	Negative charged surface: 208	Volume: 368.25
Hydrophobic surface: 566.768	Hydrophilic surface: 93.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01271854
ENAMINE-ZINC02645500