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MMsINC code: MMs01848369

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O1CCN(CC1)CCNc1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C21H24N4O3/c1-27-18-8-4-6-16(19(18)26)21-23-17-7-3-2-5-15(17)20(24-21)22-9-10-25-11-13-28-14-12-25/h2-8,26H,9-14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.041 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -4.8056	SlogP: 2.7551	Reactive groups: 0

Topological Properties
Globularity: 0.0237528	Sterimol/B1: 2.30865	Sterimol/B2: 3.00693	Sterimol/B3: 3.29729
Sterimol/B4: 10.9756	Sterimol/L: 18.3503

Surface and Volume Properties
Accessible surface: 664.628	Positive charged surface: 489.424	Negative charged surface: 164.133	Volume: 368
Hydrophobic surface: 566.139	Hydrophilic surface: 98.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01848370
IBS-ZINC02384492