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MMsINC code: MMs01930250

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCN1CCCC1)c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-24-19-10-9-17(22-21(26)16-7-3-2-4-8-16)15-18(19)23-20(24)11-14-25-12-5-6-13-25/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6962 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.9857	SlogP: 3.82307	Reactive groups: 0

Topological Properties
Globularity: 0.0221647	Sterimol/B1: 2.2913	Sterimol/B2: 3.32092	Sterimol/B3: 3.43156
Sterimol/B4: 7.6254	Sterimol/L: 21.1542

Surface and Volume Properties
Accessible surface: 650.592	Positive charged surface: 451.069	Negative charged surface: 199.523	Volume: 354.25
Hydrophobic surface: 586.308	Hydrophilic surface: 64.284

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

MMs01930251
IBS-ZINC05206944