MMsINC Database Search


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MMsINC code: MMs00970585

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)C)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C24H24N4O/c1-16-9-11-20(12-10-16)26-24(29)14-13-21-17(2)25-23-15-22(27-28(23)18(21)3)19-7-5-4-6-8-19/h4-12,15H,13-14H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.323 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.85572	SlogP: 5.61442	Reactive groups: 0

Topological Properties
Globularity: 0.0263897	Sterimol/B1: 3.32162	Sterimol/B2: 3.70358	Sterimol/B3: 3.87769
Sterimol/B4: 6.89259	Sterimol/L: 22.902

Surface and Volume Properties
Accessible surface: 697.171	Positive charged surface: 398.122	Negative charged surface: 299.049	Volume: 387
Hydrophobic surface: 620.775	Hydrophilic surface: 76.396

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.