MMsINC Database Search


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

MMsINC code: MMs01998077

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

O(CC(O)CN(Cc1ccccc1)CCO)c1ccccc1C

InChI:

InChI=1/C19H25NO3/c1-16-7-5-6-10-19(16)23-15-18(22)14-20(11-12-21)13-17-8-3-2-4-9-17/h2-10,18,21-22H,11-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.25 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -2.85644	SlogP: 2.49562	Reactive groups: 0

Topological Properties
Globularity: 0.117338	Sterimol/B1: 2.37161	Sterimol/B2: 4.27392	Sterimol/B3: 5.71511
Sterimol/B4: 7.52888	Sterimol/L: 15.4609

Surface and Volume Properties
Accessible surface: 609.75	Positive charged surface: 415.544	Negative charged surface: 194.206	Volume: 327.5
Hydrophobic surface: 531.625	Hydrophilic surface: 78.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01998078
IFLAB-ZINC02710202