MMsINC Database Search


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

MMsINC code: MMs00431822

Type: Neutral
Formula: C₂₄H₂₅NO

SMILES:

OC1CC(N(C)C(C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25NO/c1-25-21(18-11-5-2-6-12-18)17-22(26)23(19-13-7-3-8-14-19)24(25)20-15-9-4-10-16-20/h2-16,21-24,26H,17H2,1H3/t21-,22+,23+,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=316.808 kcal/mol

Physical Properties
Molecular Weight: 343.47 g/mol	logS: -4.87623	SlogP: 5.1402	Reactive groups: 0

Topological Properties
Globularity: 0.15646	Sterimol/B1: 2.43501	Sterimol/B2: 5.07468	Sterimol/B3: 5.80268
Sterimol/B4: 6.11165	Sterimol/L: 16.246

Surface and Volume Properties
Accessible surface: 572.513	Positive charged surface: 379.341	Negative charged surface: 193.173	Volume: 350.875
Hydrophobic surface: 550.843	Hydrophilic surface: 21.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.