MMsINC Database Search


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MMsINC code: MMs02970569

Type: Neutral
Formula: C₂₉H₂₂N₂O₂

SMILES:

O(C(=O)c1ccccc1-c1c(n(nc1C)-c1ccccc1)-c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.996 kcal/mol

Physical Properties
Molecular Weight: 430.507 g/mol	logS: -8.7878	SlogP: 6.73392	Reactive groups: 0

Topological Properties
Globularity: 0.423485	Sterimol/B1: 2.40171	Sterimol/B2: 5.53731	Sterimol/B3: 8.34216
Sterimol/B4: 9.93955	Sterimol/L: 13.699

Surface and Volume Properties
Accessible surface: 697.416	Positive charged surface: 388.387	Negative charged surface: 309.029	Volume: 428
Hydrophobic surface: 676.861	Hydrophilic surface: 20.555

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.