MMsINC Database Search


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MMsINC code: MMs01763709

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ncccc1)CCc1ccccc1

InChI:

InChI=1/C22H18N4O2/c27-21(18-11-6-7-14-23-18)25-24-20-17-10-4-5-12-19(17)26(22(20)28)15-13-16-8-2-1-3-9-16/h1-12,14H,13,15H2,(H,25,27)/b24-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.714 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.80604	SlogP: 2.80497	Reactive groups: 0

Topological Properties
Globularity: 0.0109875	Sterimol/B1: 2.72289	Sterimol/B2: 2.77086	Sterimol/B3: 3.0125
Sterimol/B4: 10.8261	Sterimol/L: 18.6768

Surface and Volume Properties
Accessible surface: 655.466	Positive charged surface: 375.488	Negative charged surface: 279.978	Volume: 356.5
Hydrophobic surface: 546.279	Hydrophilic surface: 109.187

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.