MMsINC Database Search


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MMsINC code: MMs00245848

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccncc1)Cc1ccccc1

InChI:

InChI=1/C22H18N4O2/c27-21-18-8-4-5-9-19(18)24-20(25-21)15-26(14-16-6-2-1-3-7-16)22(28)17-10-12-23-13-11-17/h1-13H,14-15H2,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.399 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.53569	SlogP: 3.464	Reactive groups: 0

Topological Properties
Globularity: 0.188401	Sterimol/B1: 2.48003	Sterimol/B2: 4.10883	Sterimol/B3: 4.92597
Sterimol/B4: 9.35249	Sterimol/L: 15.9313

Surface and Volume Properties
Accessible surface: 612.924	Positive charged surface: 373.38	Negative charged surface: 239.544	Volume: 352.25
Hydrophobic surface: 496.685	Hydrophilic surface: 116.239

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.