MMsINC Database Search


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MMsINC code: MMs00967062

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O1c2c(ccc(NC3N(c4ccccc4C)C(=O)c4c3cccc4)c2)C(=CC1=O)C

InChI:

InChI=1/C25H20N2O3/c1-15-7-3-6-10-21(15)27-24(19-8-4-5-9-20(19)25(27)29)26-17-11-12-18-16(2)13-23(28)30-22(18)14-17/h3-14,24,26H,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.577 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.7198	SlogP: 5.18392	Reactive groups: 0

Topological Properties
Globularity: 0.151538	Sterimol/B1: 2.32395	Sterimol/B2: 3.86244	Sterimol/B3: 6.30346
Sterimol/B4: 8.49937	Sterimol/L: 16.0287

Surface and Volume Properties
Accessible surface: 644.762	Positive charged surface: 353.889	Negative charged surface: 290.872	Volume: 380.875
Hydrophobic surface: 533.511	Hydrophilic surface: 111.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.