MMsINC Database Search


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

MMsINC code: MMs00632210

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(Nc1ccccc1N1CCC(CC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H24N2O/c1-17-12-14-25(15-13-17)22-9-5-4-8-21(22)24-23(26)20-11-10-18-6-2-3-7-19(18)16-20/h2-11,16-17H,12-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.158 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.42953	SlogP: 5.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0499969	Sterimol/B1: 1.969	Sterimol/B2: 3.50723	Sterimol/B3: 3.88932
Sterimol/B4: 10.5445	Sterimol/L: 16.2602

Surface and Volume Properties
Accessible surface: 616.559	Positive charged surface: 382.446	Negative charged surface: 223.143	Volume: 352
Hydrophobic surface: 558.254	Hydrophilic surface: 58.305

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.