MMsINC Database Search


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MMsINC code: MMs02750481

Type: Neutral
Formula: C₂₅H₂₀N₄O

SMILES:

O(C)c1cc(-n2nc3c(c2)c(nnc3C)-c2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C25H20N4O/c1-17-24-23(16-29(28-24)21-9-6-10-22(15-21)30-2)25(27-26-17)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h3-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.397 kcal/mol

Physical Properties
Molecular Weight: 392.462 g/mol	logS: -7.30548	SlogP: 5.46652	Reactive groups: 0

Topological Properties
Globularity: 0.0156807	Sterimol/B1: 2.42465	Sterimol/B2: 2.54249	Sterimol/B3: 3.09437
Sterimol/B4: 10.4436	Sterimol/L: 20.4398

Surface and Volume Properties
Accessible surface: 684.042	Positive charged surface: 365.62	Negative charged surface: 295.926	Volume: 386
Hydrophobic surface: 607.233	Hydrophilic surface: 76.809

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.