MMsINC Database Search


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

MMsINC code: MMs03211102

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

Oc1c2ncccc2ccc1/C(=C\CC(CCCC)CC)/C

InChI:

InChI=1/C20H27NO/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22/h7,9-10,12-14,16,22H,4-6,8,11H2,1-3H3/b15-10-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5087 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -6.66205	SlogP: 5.9502	Reactive groups: 0

Topological Properties
Globularity: 0.16785	Sterimol/B1: 2.56014	Sterimol/B2: 4.05186	Sterimol/B3: 4.19
Sterimol/B4: 10.4196	Sterimol/L: 14.725

Surface and Volume Properties
Accessible surface: 572.355	Positive charged surface: 408.763	Negative charged surface: 161.012	Volume: 329.5
Hydrophobic surface: 480.112	Hydrophilic surface: 92.243

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.