MMsINC Database Search


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MMsINC code: MMs00970612

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1ccccc1C)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C24H24N4O/c1-16-9-7-8-12-21(16)26-24(29)14-13-20-17(2)25-23-15-22(27-28(23)18(20)3)19-10-5-4-6-11-19/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)=115.66 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.54227	SlogP: 5.61442	Reactive groups: 0

Topological Properties
Globularity: 0.0485541	Sterimol/B1: 2.36909	Sterimol/B2: 4.65288	Sterimol/B3: 5.43591
Sterimol/B4: 5.82399	Sterimol/L: 21.8014

Surface and Volume Properties
Accessible surface: 688.007	Positive charged surface: 389.569	Negative charged surface: 298.438	Volume: 387.25
Hydrophobic surface: 622.497	Hydrophilic surface: 65.51

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.