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MMsINC code: MMs02899026

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O1CCN(CC1)CCc1nc(Nc2ccccc2OCCC)c2c(n1)cccc2

InChI:

InChI=1/C23H28N4O2/c1-2-15-29-21-10-6-5-9-20(21)25-23-18-7-3-4-8-19(18)24-22(26-23)11-12-27-13-16-28-17-14-27/h3-10H,2,11-17H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.113 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -4.70158	SlogP: 4.03687	Reactive groups: 0

Topological Properties
Globularity: 0.0660339	Sterimol/B1: 2.55625	Sterimol/B2: 4.30636	Sterimol/B3: 5.3819
Sterimol/B4: 9.47746	Sterimol/L: 19.051

Surface and Volume Properties
Accessible surface: 716.985	Positive charged surface: 523.526	Negative charged surface: 188.605	Volume: 393.375
Hydrophobic surface: 640.673	Hydrophilic surface: 76.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02899027
PUBCHEM-ZINC02548080