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MMsINC code: MMs02563463

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1cc2c(NC(C)=C(CN3CCc4c(C3)cccc4)C2=O)cc1

InChI:

InChI=1/C22H24N2O2/c1-3-26-18-8-9-21-19(12-18)22(25)20(15(2)23-21)14-24-11-10-16-6-4-5-7-17(16)13-24/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9015 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.45066	SlogP: 4.29217	Reactive groups: 1

Topological Properties
Globularity: 0.0632351	Sterimol/B1: 3.42843	Sterimol/B2: 3.72324	Sterimol/B3: 3.99167
Sterimol/B4: 8.2178	Sterimol/L: 17.4612

Surface and Volume Properties
Accessible surface: 620.031	Positive charged surface: 412.232	Negative charged surface: 207.798	Volume: 347.75
Hydrophobic surface: 546.191	Hydrophilic surface: 73.84

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

MMs02563464
OTAVA-ZINC01789138