MMsINC Database Search


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MMsINC code: MMs01964315

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1nc(cc1C)C)c1ccccc1C

InChI:

InChI=1/C23H25N5O/c1-15-7-5-6-8-19(15)23(29)24-18-9-10-21-20(14-18)25-22(27(21)4)11-12-28-17(3)13-16(2)26-28/h5-10,13-14H,11-12H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2909 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -4.76052	SlogP: 4.81563	Reactive groups: 0

Topological Properties
Globularity: 0.0130179	Sterimol/B1: 2.43488	Sterimol/B2: 2.52679	Sterimol/B3: 3.48608
Sterimol/B4: 8.30484	Sterimol/L: 22.0294

Surface and Volume Properties
Accessible surface: 704.681	Positive charged surface: 454.616	Negative charged surface: 250.065	Volume: 390.875
Hydrophobic surface: 636.719	Hydrophilic surface: 67.962

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.