MMsINC Database Search


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

MMsINC code: MMs01676929

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

Oc1ccc(cc1)CC(=O)NCCC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO2/c22-18-3-1-14(2-4-18)10-19(23)21-6-5-20-11-15-7-16(12-20)9-17(8-15)13-20/h1-4,15-17,22H,5-13H2,(H,21,23)/t15-,16+,17-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3539 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -6.09037	SlogP: 3.65737	Reactive groups: 0

Topological Properties
Globularity: 0.0743475	Sterimol/B1: 2.42661	Sterimol/B2: 3.44328	Sterimol/B3: 4.36456
Sterimol/B4: 4.82293	Sterimol/L: 17.7493

Surface and Volume Properties
Accessible surface: 577.829	Positive charged surface: 428.95	Negative charged surface: 148.879	Volume: 321
Hydrophobic surface: 480.585	Hydrophilic surface: 97.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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.