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MMsINC code: MMs00982318

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1)CCC

InChI:

InChI=1/C21H24N4O/c1-2-6-21(26)22-17-9-10-19-18(13-17)23-20-15-24(11-12-25(19)20)14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1845 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.24504	SlogP: 4.5899	Reactive groups: 0

Topological Properties
Globularity: 0.0367927	Sterimol/B1: 3.52972	Sterimol/B2: 3.69432	Sterimol/B3: 4.03478
Sterimol/B4: 7.31994	Sterimol/L: 18.5444

Surface and Volume Properties
Accessible surface: 642.62	Positive charged surface: 447.038	Negative charged surface: 195.581	Volume: 350.875
Hydrophobic surface: 540.913	Hydrophilic surface: 101.707

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

MMs00982319
CHEMDIV-ZINC05042095