MMsINC Database Search


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

MMsINC code: MMs03210762

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CCOc1cccnc1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C19H25NO2/c1-3-16(4-2)14-17-7-9-18(10-8-17)21-12-13-22-19-6-5-11-20-15-19/h5-11,15-16H,3-4,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4727 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.07186	SlogP: 4.51807	Reactive groups: 0

Topological Properties
Globularity: 0.0304749	Sterimol/B1: 2.49531	Sterimol/B2: 2.53291	Sterimol/B3: 4.24198
Sterimol/B4: 6.29533	Sterimol/L: 19.8897

Surface and Volume Properties
Accessible surface: 605.53	Positive charged surface: 428.487	Negative charged surface: 177.043	Volume: 319.625
Hydrophobic surface: 533.815	Hydrophilic surface: 71.715

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.