MMsINC Database Search


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MMsINC code: MMs00312836

Type: Neutral
Formula: C₂₇H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)-c1ccc(cc1)C1=NNC(=Nc2c1cc(cc2)C)c1cccnc1

InChI:

InChI=1/C27H22N4O/c1-18-5-14-25-24(16-18)26(30-31-27(29-25)22-4-3-15-28-17-22)21-8-6-19(7-9-21)20-10-12-23(32-2)13-11-20/h3-17H,1-2H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.643 kcal/mol

Physical Properties
Molecular Weight: 418.5 g/mol	logS: -7.57052	SlogP: 5.49952	Reactive groups: 0

Topological Properties
Globularity: 0.0523446	Sterimol/B1: 2.33703	Sterimol/B2: 2.80965	Sterimol/B3: 4.60603
Sterimol/B4: 10.9448	Sterimol/L: 20.822

Surface and Volume Properties
Accessible surface: 712.181	Positive charged surface: 450.986	Negative charged surface: 249.266	Volume: 415
Hydrophobic surface: 641.318	Hydrophilic surface: 70.863

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.