MMsINC Database Search


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MMsINC code: MMs02764825

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O=C(NCC(=O)Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.47 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -5.22182	SlogP: 3.6653	Reactive groups: 0

Topological Properties
Globularity: 0.0201588	Sterimol/B1: 2.40524	Sterimol/B2: 3.89971	Sterimol/B3: 4.14288
Sterimol/B4: 9.26739	Sterimol/L: 18.0405

Surface and Volume Properties
Accessible surface: 670.121	Positive charged surface: 385.257	Negative charged surface: 279.601	Volume: 364.5
Hydrophobic surface: 535.527	Hydrophilic surface: 134.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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.