MMsINC Database Search


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MMsINC code: MMs02824982

Type: Neutral
Formula: C₂₇H₁₈N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)c1ccccc1)c1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C27H18N4O/c32-27-21-13-4-5-14-22(21)30-26(18-9-2-1-3-10-18)31(27)20-12-8-11-19(17-20)25-28-23-15-6-7-16-24(23)29-25/h1-17H,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.425 kcal/mol

Physical Properties
Molecular Weight: 414.468 g/mol	logS: -8.78258	SlogP: 5.9686	Reactive groups: 0

Topological Properties
Globularity: 0.177237	Sterimol/B1: 2.79217	Sterimol/B2: 3.00282	Sterimol/B3: 6.85201
Sterimol/B4: 7.79848	Sterimol/L: 18.5119

Surface and Volume Properties
Accessible surface: 665.376	Positive charged surface: 374.26	Negative charged surface: 291.116	Volume: 396
Hydrophobic surface: 593.487	Hydrophilic surface: 71.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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.