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MMsINC code: MMs01826274

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(N(CC)CC)c1ccc(cc1)-c1nnc(Nc2ccccc2)c2c1cccc2

InChI:

InChI=1/C25H24N4O/c1-3-29(4-2)25(30)19-16-14-18(15-17-19)23-21-12-8-9-13-22(21)24(28-27-23)26-20-10-6-5-7-11-20/h5-17H,3-4H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.474 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -7.01876	SlogP: 5.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0446596	Sterimol/B1: 3.17207	Sterimol/B2: 3.81077	Sterimol/B3: 3.95511
Sterimol/B4: 8.63725	Sterimol/L: 19.8384

Surface and Volume Properties
Accessible surface: 690.701	Positive charged surface: 394.5	Negative charged surface: 282.342	Volume: 396.75
Hydrophobic surface: 575.734	Hydrophilic surface: 114.967

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.