MMsINC Database Search


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MMsINC code: MMs00707917

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)Cc1cccnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.911 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -3.31088	SlogP: 3.4211	Reactive groups: 0

Topological Properties
Globularity: 0.0947377	Sterimol/B1: 3.23642	Sterimol/B2: 4.02877	Sterimol/B3: 6.11167
Sterimol/B4: 7.18769	Sterimol/L: 15.3515

Surface and Volume Properties
Accessible surface: 599.066	Positive charged surface: 382.546	Negative charged surface: 216.52	Volume: 348.25
Hydrophobic surface: 484.349	Hydrophilic surface: 114.717

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.