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MMsINC code: MMs01147462

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(C(=O)c1ccccc1CN(Cc1n(ccc1)Cc1ccccc1)CCCOC)C

InChI:

InChI=1/C25H30N2O3/c1-29-17-9-15-26(19-22-12-6-7-14-24(22)25(28)30-2)20-23-13-8-16-27(23)18-21-10-4-3-5-11-21/h3-8,10-14,16H,9,15,17-20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.748 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -4.00842	SlogP: 5.1609	Reactive groups: 0

Topological Properties
Globularity: 0.212935	Sterimol/B1: 2.0202	Sterimol/B2: 3.70332	Sterimol/B3: 5.84707
Sterimol/B4: 11.8775	Sterimol/L: 16.096

Surface and Volume Properties
Accessible surface: 677.989	Positive charged surface: 484.074	Negative charged surface: 193.915	Volume: 421.875
Hydrophobic surface: 635.602	Hydrophilic surface: 42.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules

MMs01147463
COMGENEX-ZINC04572130