MMsINC Database Search


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MMsINC code: MMs02613438

Type: Neutral
Formula: C₂₇H₂₀N₄O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2ncccc2)cc1)c1ccccc1

InChI:

InChI=1/C27H20N4O/c1-3-9-20(10-4-1)25-19-26(31-27(30-25)24-13-7-8-18-28-24)29-21-14-16-23(17-15-21)32-22-11-5-2-6-12-22/h1-19H,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.834 kcal/mol

Physical Properties
Molecular Weight: 416.484 g/mol	logS: -7.79353	SlogP: 6.7415	Reactive groups: 0

Topological Properties
Globularity: 0.0448111	Sterimol/B1: 2.56033	Sterimol/B2: 3.73747	Sterimol/B3: 4.29838
Sterimol/B4: 11.3236	Sterimol/L: 20.2479

Surface and Volume Properties
Accessible surface: 718.997	Positive charged surface: 419.161	Negative charged surface: 294.501	Volume: 411
Hydrophobic surface: 644.919	Hydrophilic surface: 74.078

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.