MMsINC Database Search


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MMsINC code: MMs00690670

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CN(Cc1ccccc1)CC

InChI:

InChI=1/C23H25NO/c1-2-24(17-20-9-5-3-6-10-20)18-21-13-15-23(16-14-21)25-19-22-11-7-4-8-12-22/h3-16H,2,17-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1763 kcal/mol

Physical Properties
Molecular Weight: 331.459 g/mol	logS: -5.16972	SlogP: 6.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0541033	Sterimol/B1: 2.37964	Sterimol/B2: 2.39566	Sterimol/B3: 5.07994
Sterimol/B4: 8.16285	Sterimol/L: 18.6244

Surface and Volume Properties
Accessible surface: 647.648	Positive charged surface: 395.956	Negative charged surface: 251.692	Volume: 356.125
Hydrophobic surface: 606.736	Hydrophilic surface: 40.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00690671
CHEMBRIDGE-ZINC01226134