MMsINC Database Search


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

MMsINC code: MMs03379821

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O=C1c2c(c3n(CCC3)c2-c2ccccc2)C(=O)C=C1C

InChI:

InChI=1/C18H15NO2/c1-11-10-14(20)15-13-8-5-9-19(13)17(16(15)18(11)21)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6789 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -3.93728	SlogP: 3.69297	Reactive groups: 1

Topological Properties
Globularity: 0.0698185	Sterimol/B1: 2.88034	Sterimol/B2: 2.9998	Sterimol/B3: 3.19134
Sterimol/B4: 8.47231	Sterimol/L: 12.6025

Surface and Volume Properties
Accessible surface: 496.053	Positive charged surface: 298.254	Negative charged surface: 197.799	Volume: 270.625
Hydrophobic surface: 421.459	Hydrophilic surface: 74.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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.