MMsINC Database Search


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MMsINC code: MMs01845037

Type: Neutral
Formula: C₂₅H₂₀N₄O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)CCCN1C(=O)c2c(cccc2)C1=O)c1nc(ccc1)C

InChI:

InChI=1/C25H20N4O3/c1-16-8-6-13-21(26-16)29-22(27-20-12-5-4-11-19(20)25(29)32)14-7-15-28-23(30)17-9-2-3-10-18(17)24(28)31/h2-6,8-13H,7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9134 kcal/mol

Physical Properties
Molecular Weight: 424.46 g/mol	logS: -5.70371	SlogP: 4.15682	Reactive groups: 0

Topological Properties
Globularity: 0.087786	Sterimol/B1: 2.18528	Sterimol/B2: 2.32771	Sterimol/B3: 6.07757
Sterimol/B4: 11.3346	Sterimol/L: 16.6453

Surface and Volume Properties
Accessible surface: 704.435	Positive charged surface: 406.474	Negative charged surface: 297.961	Volume: 394.5
Hydrophobic surface: 584.329	Hydrophilic surface: 120.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.