MMsINC Database Search


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

MMsINC code: MMs01781872

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C(O\C=C\C)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C18H19NO2/c1-3-12-21-18(20-2)13-19-16-10-6-4-8-14(16)15-9-5-7-11-17(15)19/h3-12,18H,13H2,1-2H3/b12-3+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0052 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.73963	SlogP: 4.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0848063	Sterimol/B1: 3.29647	Sterimol/B2: 3.95135	Sterimol/B3: 5.68794
Sterimol/B4: 6.21363	Sterimol/L: 14.9051

Surface and Volume Properties
Accessible surface: 551.375	Positive charged surface: 333.666	Negative charged surface: 204.658	Volume: 291.375
Hydrophobic surface: 524.911	Hydrophilic surface: 26.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.