MMsINC Database Search


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MMsINC code: MMs02610296

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NC(C)c2ccccc2)c1)C

InChI:

InChI=1/C25H24N4O/c1-17(19-7-5-4-6-8-19)27-25-14-24(28-18(2)29-25)22-13-21(15-26-16-22)20-9-11-23(30-3)12-10-20/h4-17H,1-3H3,(H,27,28,29)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.372 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.09666	SlogP: 5.79122	Reactive groups: 0

Topological Properties
Globularity: 0.0224374	Sterimol/B1: 2.07817	Sterimol/B2: 3.39054	Sterimol/B3: 4.01371
Sterimol/B4: 9.12702	Sterimol/L: 22.3928

Surface and Volume Properties
Accessible surface: 714.617	Positive charged surface: 448.889	Negative charged surface: 249.516	Volume: 399.25
Hydrophobic surface: 616.018	Hydrophilic surface: 98.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.