MMsINC Database Search


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

MMsINC code: MMs02461259

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(C)c1ccc(cc1)C(N1CCCCC1)C1CCCCC1O

InChI:

InChI=1/C19H29NO2/c1-22-16-11-9-15(10-12-16)19(20-13-5-2-6-14-20)17-7-3-4-8-18(17)21/h9-12,17-19,21H,2-8,13-14H2,1H3/t17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0233 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -3.20402	SlogP: 3.8688	Reactive groups: 0

Topological Properties
Globularity: 0.176397	Sterimol/B1: 3.84596	Sterimol/B2: 3.87236	Sterimol/B3: 4.00261
Sterimol/B4: 8.44059	Sterimol/L: 14.495

Surface and Volume Properties
Accessible surface: 543.772	Positive charged surface: 447.406	Negative charged surface: 96.3662	Volume: 318.125
Hydrophobic surface: 509.075	Hydrophilic surface: 34.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02461260
NCID-ZINC05432151