MMsINC Database Search


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

MMsINC code: MMs03410357

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O(CC)c1ccc(cc1)\C=C\c1nc2c(n1CN(CC)CC)cccc2

InChI:

InChI=1/C22H27N3O/c1-4-24(5-2)17-25-21-10-8-7-9-20(21)23-22(25)16-13-18-11-14-19(15-12-18)26-6-3/h7-16H,4-6,17H2,1-3H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6903 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.41309	SlogP: 5.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0545678	Sterimol/B1: 2.203	Sterimol/B2: 3.52906	Sterimol/B3: 5.80554
Sterimol/B4: 8.29996	Sterimol/L: 18.6478

Surface and Volume Properties
Accessible surface: 662.816	Positive charged surface: 425.308	Negative charged surface: 237.508	Volume: 372.25
Hydrophobic surface: 562.054	Hydrophilic surface: 100.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.