MMsINC Database Search


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

MMsINC code: MMs01245868

Type: Neutral
Formula: C₂₈H₂₄N₂O

SMILES:

O(C(c1ccccc1)c1nc2c(n1Cc1ccccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C28H24N2O/c1-4-12-22(13-5-1)20-30-26-19-11-10-18-25(26)29-28(30)27(24-16-8-3-9-17-24)31-21-23-14-6-2-7-15-23/h1-19,27H,20-21H2/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.488 kcal/mol

Physical Properties
Molecular Weight: 404.513 g/mol	logS: -6.95031	SlogP: 7.0191	Reactive groups: 0

Topological Properties
Globularity: 0.321168	Sterimol/B1: 2.56416	Sterimol/B2: 3.28488	Sterimol/B3: 7.48694
Sterimol/B4: 11.2437	Sterimol/L: 15.3024

Surface and Volume Properties
Accessible surface: 690.828	Positive charged surface: 380.836	Negative charged surface: 309.992	Volume: 419.125
Hydrophobic surface: 659.095	Hydrophilic surface: 31.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.