MMsINC Database Search


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MMsINC code: MMs00272115

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H17NO2/c20-17-14-9-3-4-10-15(14)18(21)19(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-2,5-8,11,14-15H,3-4,9-10H2/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0397 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.99079	SlogP: 3.5194	Reactive groups: 0

Topological Properties
Globularity: 0.117479	Sterimol/B1: 2.46201	Sterimol/B2: 3.65858	Sterimol/B3: 4.34164
Sterimol/B4: 7.21619	Sterimol/L: 12.8016

Surface and Volume Properties
Accessible surface: 484.967	Positive charged surface: 279.151	Negative charged surface: 197.009	Volume: 270.625
Hydrophobic surface: 423.783	Hydrophilic surface: 61.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.