MMsINC Database Search


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MMsINC code: MMs01913063

Type: Neutral
Formula: C₂₇H₂₀N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1ccc(cc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C27H20N2O/c1-19-10-12-20(13-11-19)14-17-26-28-25-9-5-4-8-24(25)27(30)29(26)23-16-15-21-6-2-3-7-22(21)18-23/h2-18H,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.987 kcal/mol

Physical Properties
Molecular Weight: 388.47 g/mol	logS: -8.53484	SlogP: 6.55202	Reactive groups: 0

Topological Properties
Globularity: 0.0756132	Sterimol/B1: 3.47261	Sterimol/B2: 4.19405	Sterimol/B3: 4.29903
Sterimol/B4: 10.5247	Sterimol/L: 17.1384

Surface and Volume Properties
Accessible surface: 677.679	Positive charged surface: 360.756	Negative charged surface: 309.432	Volume: 389.125
Hydrophobic surface: 638.874	Hydrophilic surface: 38.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.