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MMsINC code: MMs01986322

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C23H27N3O2/c1-3-28-19-9-10-22-20(15-19)23(27)21(17(2)24-22)16-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.721 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -4.36948	SlogP: 3.7897	Reactive groups: 1

Topological Properties
Globularity: 0.0890016	Sterimol/B1: 2.44179	Sterimol/B2: 4.3022	Sterimol/B3: 4.7121
Sterimol/B4: 8.57344	Sterimol/L: 19.6329

Surface and Volume Properties
Accessible surface: 662.257	Positive charged surface: 453.477	Negative charged surface: 208.78	Volume: 377.375
Hydrophobic surface: 564.291	Hydrophilic surface: 97.966

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

MMs01986323
IFLAB-ZINC01789142