MMsINC Database Search


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

MMsINC code: MMs02178343

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(C)C1CCC(CC1)C(CC)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H27NO2/c1-3-18(16-11-13-17(24-2)14-12-16)21(23)22-20-10-6-8-15-7-4-5-9-19(15)20/h4-10,16-18H,3,11-14H2,1-2H3,(H,22,23)/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2031 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -5.23865	SlogP: 5.0097	Reactive groups: 0

Topological Properties
Globularity: 0.0381394	Sterimol/B1: 1.969	Sterimol/B2: 2.52677	Sterimol/B3: 4.49872
Sterimol/B4: 7.8807	Sterimol/L: 18.4389

Surface and Volume Properties
Accessible surface: 588.148	Positive charged surface: 396.157	Negative charged surface: 182.387	Volume: 337.625
Hydrophobic surface: 541.831	Hydrophilic surface: 46.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.