MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02816839

Type: Neutral
Formula: C₂₇H₁₈N₂O₂

SMILES:

O=C1N(C(=O)c2c1c1n(c3c(c1cc2)cccc3)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C27H18N2O2/c30-26-22-16-15-21-20-13-7-8-14-23(20)28(17-18-9-3-1-4-10-18)25(21)24(22)27(31)29(26)19-11-5-2-6-12-19/h1-16H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.505 kcal/mol

Physical Properties
Molecular Weight: 402.453 g/mol	logS: -7.55708	SlogP: 5.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0727544	Sterimol/B1: 2.24565	Sterimol/B2: 2.24934	Sterimol/B3: 5.34019
Sterimol/B4: 9.9304	Sterimol/L: 16.9326

Surface and Volume Properties
Accessible surface: 629.412	Positive charged surface: 323.065	Negative charged surface: 295.616	Volume: 386.125
Hydrophobic surface: 572.946	Hydrophilic surface: 56.466

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.