MMsINC Database Search


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MMsINC code: MMs00865882

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C)c1ccccc1Nc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C26H22N4O/c1-18-9-8-12-20(15-18)30-16-21(19-10-4-3-5-11-19)24-25(27-17-28-26(24)30)29-22-13-6-7-14-23(22)31-2/h3-17H,1-2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.938 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -8.41483	SlogP: 6.14812	Reactive groups: 0

Topological Properties
Globularity: 0.0524989	Sterimol/B1: 2.34822	Sterimol/B2: 5.11465	Sterimol/B3: 6.07335
Sterimol/B4: 6.38916	Sterimol/L: 17.6687

Surface and Volume Properties
Accessible surface: 683.758	Positive charged surface: 441.672	Negative charged surface: 237.154	Volume: 404
Hydrophobic surface: 623.689	Hydrophilic surface: 60.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.