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MMsINC code: MMs01034605

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.726 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.79888	SlogP: 5.34712	Reactive groups: 0

Topological Properties
Globularity: 0.040519	Sterimol/B1: 2.29837	Sterimol/B2: 3.25441	Sterimol/B3: 3.73648
Sterimol/B4: 9.29017	Sterimol/L: 19.5742

Surface and Volume Properties
Accessible surface: 669.946	Positive charged surface: 390.005	Negative charged surface: 279.942	Volume: 388.25
Hydrophobic surface: 565.57	Hydrophilic surface: 104.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.