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MMsINC code: MMs02641674

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(NCCN1CCCC1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H22N4O/c26-21(23-11-14-25-12-3-4-13-25)18-15-20(16-7-9-22-10-8-16)24-19-6-2-1-5-17(18)19/h1-2,5-10,15H,3-4,11-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2383 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -3.70686	SlogP: 3.1224	Reactive groups: 0

Topological Properties
Globularity: 0.0213251	Sterimol/B1: 2.54281	Sterimol/B2: 3.31433	Sterimol/B3: 3.31733
Sterimol/B4: 10.9416	Sterimol/L: 16.6599

Surface and Volume Properties
Accessible surface: 632.218	Positive charged surface: 442.129	Negative charged surface: 179.018	Volume: 345
Hydrophobic surface: 560.544	Hydrophilic surface: 71.674

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: 1

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Ions/Tautomers related molecules

MMs02641675
PUBCHEM-ZINC00220726