MMsINC Database Search


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

MMsINC code: MMs01778132

Type: Neutral
Formula: C₂₄H₂₇NO

SMILES:

O(C)c1ccc(cc1)C(Cc1ccccc1)CCNCc1ccccc1

InChI:

InChI=1/C24H27NO/c1-26-24-14-12-22(13-15-24)23(18-20-8-4-2-5-9-20)16-17-25-19-21-10-6-3-7-11-21/h2-15,23,25H,16-19H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3694 kcal/mol

Physical Properties
Molecular Weight: 345.486 g/mol	logS: -5.22428	SlogP: 5.46777	Reactive groups: 0

Topological Properties
Globularity: 0.0693467	Sterimol/B1: 2.15783	Sterimol/B2: 3.50337	Sterimol/B3: 4.44629
Sterimol/B4: 10.788	Sterimol/L: 17.6336

Surface and Volume Properties
Accessible surface: 672.667	Positive charged surface: 443.786	Negative charged surface: 228.881	Volume: 374.75
Hydrophobic surface: 639.677	Hydrophilic surface: 32.99

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

MMs01778133
IBS-ZINC01831925