MMsINC Database Search


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

MMsINC code: MMs00895537

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)C1CCCCC1)CC

InChI:

InChI=1/C19H27N3O2/c1-2-24-12-6-11-20-19(23)15-9-10-18-17(13-15)21-14-22(18)16-7-4-3-5-8-16/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.871 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.98748	SlogP: 3.7934	Reactive groups: 0

Topological Properties
Globularity: 0.0235137	Sterimol/B1: 2.04724	Sterimol/B2: 3.62391	Sterimol/B3: 3.6254
Sterimol/B4: 7.16091	Sterimol/L: 21.3103

Surface and Volume Properties
Accessible surface: 647.823	Positive charged surface: 482.065	Negative charged surface: 165.758	Volume: 340.375
Hydrophobic surface: 544.956	Hydrophilic surface: 102.867

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.