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MMsINC code: MMs02856590

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CCCN1CCN(CC1)c1cc(OC)ccc1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.539 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.17677	SlogP: 2.8685	Reactive groups: 0

Topological Properties
Globularity: 0.0202734	Sterimol/B1: 2.39462	Sterimol/B2: 2.68333	Sterimol/B3: 3.5193
Sterimol/B4: 6.63801	Sterimol/L: 22.124

Surface and Volume Properties
Accessible surface: 650.466	Positive charged surface: 493.537	Negative charged surface: 156.929	Volume: 349.625
Hydrophobic surface: 559.685	Hydrophilic surface: 90.781

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

MMs02856591
PUBCHEM-ZINC02021323