MMsINC Database Search


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

MMsINC code: MMs00760462

Type: Neutral
Formula: C₂₂H₂₅NO

SMILES:

o1cccc1C(Cc1ccccc1)CCNC(C)c1ccccc1

InChI:

InChI=1/C22H25NO/c1-18(20-11-6-3-7-12-20)23-15-14-21(22-13-8-16-24-22)17-19-9-4-2-5-10-19/h2-13,16,18,21,23H,14-15,17H2,1H3/t18-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9519 kcal/mol

Physical Properties
Molecular Weight: 319.448 g/mol	logS: -4.93923	SlogP: 5.44227	Reactive groups: 0

Topological Properties
Globularity: 0.0789877	Sterimol/B1: 2.23393	Sterimol/B2: 2.69429	Sterimol/B3: 5.65117
Sterimol/B4: 7.08266	Sterimol/L: 18.4002

Surface and Volume Properties
Accessible surface: 625.874	Positive charged surface: 383.213	Negative charged surface: 242.66	Volume: 347.125
Hydrophobic surface: 589.31	Hydrophilic surface: 36.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00760463
CHEMBRIDGE-ZINC04040586