MMsINC Database Search


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MMsINC code: MMs00939918

Type: Neutral
Formula: C₂₈H₂₂N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1c2c(ccc1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C28H22N2O/c1-19-14-16-23(18-20(19)2)30-27(29-26-13-6-5-12-25(26)28(30)31)17-15-22-10-7-9-21-8-3-4-11-24(21)22/h3-18H,1-2H3/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.844 kcal/mol

Physical Properties
Molecular Weight: 402.497 g/mol	logS: -9.00876	SlogP: 6.86044	Reactive groups: 0

Topological Properties
Globularity: 0.0698232	Sterimol/B1: 2.04241	Sterimol/B2: 3.5198	Sterimol/B3: 4.86127
Sterimol/B4: 13.0595	Sterimol/L: 15.5104

Surface and Volume Properties
Accessible surface: 695.257	Positive charged surface: 373.666	Negative charged surface: 310.578	Volume: 406.375
Hydrophobic surface: 654.575	Hydrophilic surface: 40.682

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.