MMsINC Database Search


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

MMsINC code: MMs01627619

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C)c1cc(ccc1)CC(=O)NCC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO2/c1-23-18-4-2-3-14(8-18)9-19(22)21-13-20-10-15-5-16(11-20)7-17(6-15)12-20/h2-4,8,15-17H,5-7,9-13H2,1H3,(H,21,22)/t15-,16+,17-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4947 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.36058	SlogP: 3.57027	Reactive groups: 0

Topological Properties
Globularity: 0.0631464	Sterimol/B1: 2.45641	Sterimol/B2: 3.77486	Sterimol/B3: 4.11331
Sterimol/B4: 5.77284	Sterimol/L: 17.4584

Surface and Volume Properties
Accessible surface: 579.54	Positive charged surface: 445.886	Negative charged surface: 133.654	Volume: 323
Hydrophobic surface: 538.222	Hydrophilic surface: 41.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.