MMsINC Database Search


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

MMsINC code: MMs02826890

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(O)(Cc1ccccc1)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C21H25NO3/c1-22-14-12-19(13-15-22)25-20(23)21(24,18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19,24H,12-16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7748 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.84371	SlogP: 3.06577	Reactive groups: 0

Topological Properties
Globularity: 0.12197	Sterimol/B1: 3.5474	Sterimol/B2: 3.89379	Sterimol/B3: 5.56828
Sterimol/B4: 7.92791	Sterimol/L: 14.051

Surface and Volume Properties
Accessible surface: 598.402	Positive charged surface: 419.169	Negative charged surface: 179.234	Volume: 346
Hydrophobic surface: 569.159	Hydrophilic surface: 29.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02826891
PUBCHEM-ZINC01853103