MMsINC Database Search


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MMsINC code: MMs00411926

Type: Neutral
Formula: C₂₅H₂₀N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1c2c(n(C)c1C)cccc2)c1ncccc1

InChI:

InChI=1/C25H20N4O/c1-17-18(19-9-4-6-12-22(19)28(17)2)14-15-24-27-21-11-5-3-10-20(21)25(30)29(24)23-13-7-8-16-26-23/h3-16H,1-2H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.654 kcal/mol

Physical Properties
Molecular Weight: 392.462 g/mol	logS: -5.73346	SlogP: 5.64472	Reactive groups: 0

Topological Properties
Globularity: 0.125106	Sterimol/B1: 2.4213	Sterimol/B2: 3.1405	Sterimol/B3: 6.0138
Sterimol/B4: 9.88087	Sterimol/L: 16.5448

Surface and Volume Properties
Accessible surface: 667.002	Positive charged surface: 401.524	Negative charged surface: 260.483	Volume: 386.375
Hydrophobic surface: 608.608	Hydrophilic surface: 58.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.