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MMsINC code: MMs00982746

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

o1c(nc(CN2CCC(CC2)C(=O)NCc2ccccc2)c1C)-c1ccccc1C

InChI:

InChI=1/C25H29N3O2/c1-18-8-6-7-11-22(18)25-27-23(19(2)30-25)17-28-14-12-21(13-15-28)24(29)26-16-20-9-4-3-5-10-20/h3-11,21H,12-17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7831 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -5.94608	SlogP: 5.01964	Reactive groups: 0

Topological Properties
Globularity: 0.084071	Sterimol/B1: 2.93366	Sterimol/B2: 4.5953	Sterimol/B3: 5.00396
Sterimol/B4: 8.35025	Sterimol/L: 20.1008

Surface and Volume Properties
Accessible surface: 734.185	Positive charged surface: 477.657	Negative charged surface: 256.529	Volume: 411.25
Hydrophobic surface: 661.48	Hydrophilic surface: 72.705

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00982747
CHEMDIV-ZINC05043318