MMsINC Database Search


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MMsINC code: MMs02956933

Type: Neutral
Formula: C₂₉H₂₂N₂O₂

SMILES:

O(c1ccc(cc1)-c1ccccc1)c1nc(cc(n1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C29H22N2O2/c1-32-25-16-14-24(15-17-25)28-20-27(23-10-6-3-7-11-23)30-29(31-28)33-26-18-12-22(13-19-26)21-8-4-2-5-9-21/h2-20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.524 kcal/mol

Physical Properties
Molecular Weight: 430.507 g/mol	logS: -9.93931	SlogP: 7.2785	Reactive groups: 0

Topological Properties
Globularity: 0.0301731	Sterimol/B1: 3.50122	Sterimol/B2: 3.85953	Sterimol/B3: 4.32778
Sterimol/B4: 8.19217	Sterimol/L: 22.6745

Surface and Volume Properties
Accessible surface: 749.964	Positive charged surface: 400.862	Negative charged surface: 328.493	Volume: 428
Hydrophobic surface: 705.417	Hydrophilic surface: 44.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.