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MMsINC code: MMs03494025

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CCCCN1CCN(CC1)c1ncccc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H27N3O2/c1-24-18-7-9-19(10-8-18)25-17-5-4-12-22-13-15-23(16-14-22)20-6-2-3-11-21-20/h2-3,6-11H,4-5,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.403 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -2.71078	SlogP: 3.0714	Reactive groups: 0

Topological Properties
Globularity: 0.023291	Sterimol/B1: 2.01147	Sterimol/B2: 3.11565	Sterimol/B3: 3.78943
Sterimol/B4: 6.85356	Sterimol/L: 21.7516

Surface and Volume Properties
Accessible surface: 665.439	Positive charged surface: 514.58	Negative charged surface: 150.859	Volume: 350.625
Hydrophobic surface: 623.205	Hydrophilic surface: 42.234

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules

MMs03494026
PUBCHEM-ZINC06018348