MMsINC Database Search


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

MMsINC code: MMs03211728

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)CC

InChI:

InChI=1/C18H17NO2/c1-2-21-18(20)17-12-15-10-6-7-11-16(15)19(17)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7992 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.19855	SlogP: 4.1327	Reactive groups: 0

Topological Properties
Globularity: 0.115105	Sterimol/B1: 2.81721	Sterimol/B2: 3.69749	Sterimol/B3: 4.0446
Sterimol/B4: 7.20848	Sterimol/L: 14.2273

Surface and Volume Properties
Accessible surface: 503.295	Positive charged surface: 287.422	Negative charged surface: 210.46	Volume: 283.25
Hydrophobic surface: 431.728	Hydrophilic surface: 71.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.