MMsINC Database Search


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

MMsINC code: MMs01958393

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(CCN1CCCCC1c1cccnc1)c1cc(ccc1)C(C)C

InChI:

InChI=1/C21H28N2O/c1-17(2)18-7-5-9-20(15-18)24-14-13-23-12-4-3-10-21(23)19-8-6-11-22-16-19/h5-9,11,15-17,21H,3-4,10,12-14H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.494 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.10142	SlogP: 4.9065	Reactive groups: 0

Topological Properties
Globularity: 0.127778	Sterimol/B1: 3.73101	Sterimol/B2: 4.55119	Sterimol/B3: 4.88813
Sterimol/B4: 7.01712	Sterimol/L: 15.0684

Surface and Volume Properties
Accessible surface: 619.158	Positive charged surface: 452.186	Negative charged surface: 166.971	Volume: 349.375
Hydrophobic surface: 562.612	Hydrophilic surface: 56.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01958394
IBS-ZINC06624344