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MMsINC code: MMs02582429

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CCCC3)C2=O)cc1

InChI:

InChI=1/C22H24N2O2/c1-16-20(14-24-11-5-6-12-24)22(25)19-13-18(9-10-21(19)23-16)26-15-17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9073 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.49196	SlogP: 4.51	Reactive groups: 1

Topological Properties
Globularity: 0.0420819	Sterimol/B1: 2.55166	Sterimol/B2: 3.37039	Sterimol/B3: 3.80271
Sterimol/B4: 8.12978	Sterimol/L: 18.4918

Surface and Volume Properties
Accessible surface: 634.869	Positive charged surface: 420.814	Negative charged surface: 214.055	Volume: 351.75
Hydrophobic surface: 581.505	Hydrophilic surface: 53.364

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

MMs02582430
OTAVA-ZINC03970573