MMsINC Database Search


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

MMsINC code: MMs00292158

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

OC(CNc1ccc(cc1)CC)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H24N2O/c1-2-17-11-13-18(14-12-17)24-15-19(26)16-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-14,19,24,26H,2,15-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9495 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.79287	SlogP: 5.09627	Reactive groups: 0

Topological Properties
Globularity: 0.0404114	Sterimol/B1: 3.2396	Sterimol/B2: 4.31856	Sterimol/B3: 5.07526
Sterimol/B4: 6.7975	Sterimol/L: 18.9527

Surface and Volume Properties
Accessible surface: 643.781	Positive charged surface: 377.821	Negative charged surface: 255.038	Volume: 358.375
Hydrophobic surface: 576.925	Hydrophilic surface: 66.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.