MMsINC Database Search


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MMsINC code: MMs03287692

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

Oc1c2c(nc(C)c1\C=C\CCCCC)cccc2

InChI:

InChI=1/C17H21NO/c1-3-4-5-6-7-10-14-13(2)18-16-12-9-8-11-15(16)17(14)19/h7-12H,3-6H2,1-2H3,(H,18,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5441 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -5.09938	SlogP: 4.84232	Reactive groups: 0

Topological Properties
Globularity: 0.0393992	Sterimol/B1: 2.61687	Sterimol/B2: 3.75246	Sterimol/B3: 4.025
Sterimol/B4: 5.29479	Sterimol/L: 17.8138

Surface and Volume Properties
Accessible surface: 537.754	Positive charged surface: 366.757	Negative charged surface: 165.846	Volume: 278
Hydrophobic surface: 463.017	Hydrophilic surface: 74.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.