MMsINC Database Search


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MMsINC code: MMs00859021

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(c1ccc(cc1)C(=O)C)c1ncnc(-n2nc(cc2-c2ccccc2)C)c1

InChI:

InChI=1/C22H18N4O2/c1-15-12-20(18-6-4-3-5-7-18)26(25-15)21-13-22(24-14-23-21)28-19-10-8-17(9-11-19)16(2)27/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.502 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.86772	SlogP: 4.63262	Reactive groups: 0

Topological Properties
Globularity: 0.0332155	Sterimol/B1: 2.28727	Sterimol/B2: 3.37496	Sterimol/B3: 3.55931
Sterimol/B4: 10.2022	Sterimol/L: 18.123

Surface and Volume Properties
Accessible surface: 644.383	Positive charged surface: 378.307	Negative charged surface: 266.076	Volume: 358.25
Hydrophobic surface: 544.419	Hydrophilic surface: 99.964

Pharmacophoric Properties
Hydrogen bond donors: 0	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.