MMsINC Database Search


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

MMsINC code: MMs02504240

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C(=O)C1Cc2[nH]c3c(c2C(C)C1C)cccc3)CC

InChI:

InChI=1/C17H21NO2/c1-4-20-17(19)13-9-15-16(11(3)10(13)2)12-7-5-6-8-14(12)18-15/h5-8,10-11,13,18H,4,9H2,1-3H3/t10-,11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1164 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.77067	SlogP: 3.64287	Reactive groups: 0

Topological Properties
Globularity: 0.0471176	Sterimol/B1: 2.40444	Sterimol/B2: 4.0474	Sterimol/B3: 4.19229
Sterimol/B4: 5.03137	Sterimol/L: 16.6438

Surface and Volume Properties
Accessible surface: 510.09	Positive charged surface: 337.697	Negative charged surface: 167.625	Volume: 277.75
Hydrophobic surface: 396.45	Hydrophilic surface: 113.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.