MMsINC Database Search


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MMsINC code: MMs01998079

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.161 kcal/mol

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

Topological Properties
Globularity: 0.0889841	Sterimol/B1: 2.66766	Sterimol/B2: 4.15085	Sterimol/B3: 4.89855
Sterimol/B4: 7.4266	Sterimol/L: 15.2542

Surface and Volume Properties
Accessible surface: 608.802	Positive charged surface: 414.628	Negative charged surface: 194.174	Volume: 325.125
Hydrophobic surface: 527.507	Hydrophilic surface: 81.295

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

MMs01998080
IFLAB-ZINC02710203