MMsINC Database Search


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

MMsINC code: MMs01569295

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H24N2O2/c1-15-8-10-18(11-9-15)22-12-20(19-6-4-5-7-21(19)24-22)23(26)25-13-16(2)27-17(3)14-25/h4-12,16-17H,13-14H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.256 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.82856	SlogP: 4.45962	Reactive groups: 0

Topological Properties
Globularity: 0.094833	Sterimol/B1: 3.77927	Sterimol/B2: 3.98715	Sterimol/B3: 4.40017
Sterimol/B4: 9.0087	Sterimol/L: 15.7045

Surface and Volume Properties
Accessible surface: 621.474	Positive charged surface: 380.434	Negative charged surface: 232.348	Volume: 362
Hydrophobic surface: 525.731	Hydrophilic surface: 95.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.