MMsINC Database Search


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MMsINC code: MMs00961123

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)Nc1cc3c(nc1)cccc3)cccc2)C

InChI:

InChI=1/C23H18N4O2/c1-26-20(22(28)25-15-11-14-7-3-5-9-18(14)24-13-15)12-17-21(26)16-8-4-6-10-19(16)27(2)23(17)29/h3-13H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.513 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -5.04724	SlogP: 4.4418	Reactive groups: 0

Topological Properties
Globularity: 0.00999775	Sterimol/B1: 2.53702	Sterimol/B2: 3.20396	Sterimol/B3: 3.20923
Sterimol/B4: 7.22821	Sterimol/L: 19.2584

Surface and Volume Properties
Accessible surface: 621.556	Positive charged surface: 370.233	Negative charged surface: 245.954	Volume: 356.375
Hydrophobic surface: 514.187	Hydrophilic surface: 107.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.