MMsINC Database Search


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MMsINC code: MMs01845723

Type: Neutral
Formula: C₂₉H₂₂N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C29H22N2O/c32-29(31-28(22-14-6-2-7-15-22)23-16-8-3-9-17-23)25-20-27(21-12-4-1-5-13-21)30-26-19-11-10-18-24(25)26/h1-20,28H,(H,31,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.675 kcal/mol

Physical Properties
Molecular Weight: 414.508 g/mol	logS: -8.05053	SlogP: 6.5167	Reactive groups: 0

Topological Properties
Globularity: 0.145015	Sterimol/B1: 2.44369	Sterimol/B2: 4.59885	Sterimol/B3: 5.24498
Sterimol/B4: 11.0303	Sterimol/L: 15.2685

Surface and Volume Properties
Accessible surface: 717.882	Positive charged surface: 363.729	Negative charged surface: 343.082	Volume: 417.375
Hydrophobic surface: 676.536	Hydrophilic surface: 41.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.