MMsINC Database Search


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MMsINC code: MMs01693938

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O=C1N(c2c(N=C1)cccc2)CC(=O)Nc1cc(ccc1)\C=C\c1ncccc1

InChI:

InChI=1/C23H18N4O2/c28-22(16-27-21-10-2-1-9-20(21)25-15-23(27)29)26-19-8-5-6-17(14-19)11-12-18-7-3-4-13-24-18/h1-15H,16H2,(H,26,28)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.285 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -4.92515	SlogP: 3.9396	Reactive groups: 0

Topological Properties
Globularity: 0.0702025	Sterimol/B1: 2.46164	Sterimol/B2: 3.19655	Sterimol/B3: 6.20569
Sterimol/B4: 9.87241	Sterimol/L: 16.787

Surface and Volume Properties
Accessible surface: 673.333	Positive charged surface: 399.232	Negative charged surface: 274.101	Volume: 364.875
Hydrophobic surface: 539.457	Hydrophilic surface: 133.876

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

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Ions/Tautomers related molecules: no related molecules available.