MMsINC Database Search


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MMsINC code: MMs00437823

Type: Neutral
Formula: C₂₅H₃₀N₂O₂

SMILES:

O1CCN(CC1)CCCNCc1c2c(ccc1OCc1ccccc1)cccc2

InChI:

InChI=1/C25H30N2O2/c1-2-7-21(8-3-1)20-29-25-12-11-22-9-4-5-10-23(22)24(25)19-26-13-6-14-27-15-17-28-18-16-27/h1-5,7-12,26H,6,13-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.589 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -5.21268	SlogP: 4.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0770236	Sterimol/B1: 2.48949	Sterimol/B2: 3.31013	Sterimol/B3: 4.06248
Sterimol/B4: 13.7506	Sterimol/L: 16.3997

Surface and Volume Properties
Accessible surface: 732.083	Positive charged surface: 513.592	Negative charged surface: 209.089	Volume: 407.25
Hydrophobic surface: 697.334	Hydrophilic surface: 34.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules

MMs00437824
ASINEX-ZINC05019621