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MMsINC code: MMs00227225

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Cn1nc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H22N4O/c1-17-13-18(2)15-21(14-17)25-22(29)16-28-24(20-11-7-4-8-12-20)26-23(27-28)19-9-5-3-6-10-19/h3-15H,16H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.909 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -8.19298	SlogP: 5.13404	Reactive groups: 0

Topological Properties
Globularity: 0.065663	Sterimol/B1: 3.86107	Sterimol/B2: 4.30152	Sterimol/B3: 5.74724
Sterimol/B4: 7.70575	Sterimol/L: 17.9088

Surface and Volume Properties
Accessible surface: 692.306	Positive charged surface: 408.418	Negative charged surface: 283.888	Volume: 383.875
Hydrophobic surface: 636.171	Hydrophilic surface: 56.135

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.