MMsINC Database Search


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

MMsINC code: MMs02331523

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CN(CCO)C

InChI:

InChI=1/C18H23NO3/c1-19(10-11-20)13-16-8-9-17(18(12-16)21-2)22-14-15-6-4-3-5-7-15/h3-9,12,20H,10-11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3427 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -2.92245	SlogP: 3.2311	Reactive groups: 0

Topological Properties
Globularity: 0.0596198	Sterimol/B1: 2.71074	Sterimol/B2: 4.79987	Sterimol/B3: 4.9325
Sterimol/B4: 6.08846	Sterimol/L: 17.8181

Surface and Volume Properties
Accessible surface: 586.75	Positive charged surface: 431.746	Negative charged surface: 155.003	Volume: 310.75
Hydrophobic surface: 514.944	Hydrophilic surface: 71.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02331524
NCID-ZINC01702152