MMsINC Database Search


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MMsINC code: MMs01562987

Type: Neutral
Formula: C₂₅H₂₇N₃O₃

SMILES:

O1CCN(CC1)c1cc(N2CCOCC2)ccc1NC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H27N3O3/c29-25(21-6-5-19-3-1-2-4-20(19)17-21)26-23-8-7-22(27-9-13-30-14-10-27)18-24(23)28-11-15-31-16-12-28/h1-8,17-18H,9-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=248.265 kcal/mol

Physical Properties
Molecular Weight: 417.509 g/mol	logS: -5.67053	SlogP: 3.7653	Reactive groups: 0

Topological Properties
Globularity: 0.0400392	Sterimol/B1: 3.04318	Sterimol/B2: 4.28285	Sterimol/B3: 4.61401
Sterimol/B4: 7.45528	Sterimol/L: 19.6178

Surface and Volume Properties
Accessible surface: 701.616	Positive charged surface: 496.391	Negative charged surface: 193.742	Volume: 405.625
Hydrophobic surface: 624.601	Hydrophilic surface: 77.015

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: no related molecules available.