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MMsINC code: MMs01986328

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O(CCC)c1cc2c(NC(C)=C(CN3CCN(CC3)c3ccccc3)C2=O)cc1

InChI:

InChI=1/C24H29N3O2/c1-3-15-29-20-9-10-23-21(16-20)24(28)22(18(2)25-23)17-26-11-13-27(14-12-26)19-7-5-4-6-8-19/h4-10,16H,3,11-15,17H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.646 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -4.57125	SlogP: 4.1798	Reactive groups: 1

Topological Properties
Globularity: 0.0743052	Sterimol/B1: 3.0645	Sterimol/B2: 4.14816	Sterimol/B3: 4.79622
Sterimol/B4: 8.08666	Sterimol/L: 20.6124

Surface and Volume Properties
Accessible surface: 696.47	Positive charged surface: 482.927	Negative charged surface: 213.543	Volume: 396
Hydrophobic surface: 600.325	Hydrophilic surface: 96.145

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

MMs01986329
IFLAB-ZINC01789153