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MMsINC code: MMs01985883

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O(CCC)c1cc2c(NC(C)=C(CN3CCN(CC3)CC)C2=O)cc1

InChI:

InChI=1/C20H29N3O2/c1-4-12-25-16-6-7-19-17(13-16)20(24)18(15(3)21-19)14-23-10-8-22(5-2)9-11-23/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2838 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -3.0746	SlogP: 2.9951	Reactive groups: 1

Topological Properties
Globularity: 0.0444203	Sterimol/B1: 3.14296	Sterimol/B2: 3.97475	Sterimol/B3: 4.06113
Sterimol/B4: 7.8273	Sterimol/L: 18.6354

Surface and Volume Properties
Accessible surface: 640.368	Positive charged surface: 481.988	Negative charged surface: 158.381	Volume: 353
Hydrophobic surface: 542.68	Hydrophilic surface: 97.688

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

MMs01985884
IFLAB-ZINC01783067