MMsINC Database Search


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MMsINC code: MMs01814575

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)CCn1c2nc3c(nc2nc1-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C25H22N4O/c1-17-7-11-19(12-8-17)24-28-23-25(27-22-6-4-3-5-21(22)26-23)29(24)16-15-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.258 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -8.51124	SlogP: 5.47259	Reactive groups: 0

Topological Properties
Globularity: 0.0199019	Sterimol/B1: 2.30816	Sterimol/B2: 2.70547	Sterimol/B3: 3.07045
Sterimol/B4: 12.6042	Sterimol/L: 17.1156

Surface and Volume Properties
Accessible surface: 680.227	Positive charged surface: 420.454	Negative charged surface: 259.773	Volume: 390.375
Hydrophobic surface: 607.397	Hydrophilic surface: 72.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.