MMsINC Database Search


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MMsINC code: MMs00755661

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C(=O)CCCc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C18H17NO2/c1-21-18(20)12-6-9-13-14-7-2-4-10-16(14)19-17-11-5-3-8-15(13)17/h2-5,7-8,10-11H,6,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8289 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.66044	SlogP: 3.88367	Reactive groups: 1

Topological Properties
Globularity: 0.0760199	Sterimol/B1: 2.19718	Sterimol/B2: 4.2908	Sterimol/B3: 6.02309
Sterimol/B4: 6.02763	Sterimol/L: 14.7131

Surface and Volume Properties
Accessible surface: 531.536	Positive charged surface: 326.025	Negative charged surface: 195.74	Volume: 278.625
Hydrophobic surface: 461.665	Hydrophilic surface: 69.871

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

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Ions/Tautomers related molecules: no related molecules available.