MMsINC Database Search


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MMsINC code: MMs00753329

Type: Neutral
Formula: C₁₈H₂₉NO₂

SMILES:

O(CCOCCNCC=C)c1c(cccc1C)C(C)(C)C

InChI:

InChI=1/C18H29NO2/c1-6-10-19-11-12-20-13-14-21-17-15(2)8-7-9-16(17)18(3,4)5/h6-9,19H,1,10-14H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1826 kcal/mol

Physical Properties
Molecular Weight: 291.435 g/mol	logS: -3.70767	SlogP: 3.46352	Reactive groups: 0

Topological Properties
Globularity: 0.0622089	Sterimol/B1: 3.04985	Sterimol/B2: 3.53526	Sterimol/B3: 3.94922
Sterimol/B4: 7.15505	Sterimol/L: 16.8318

Surface and Volume Properties
Accessible surface: 596.744	Positive charged surface: 425.338	Negative charged surface: 171.406	Volume: 324.75
Hydrophobic surface: 479.88	Hydrophilic surface: 116.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00753330
CHEMBRIDGE-ZINC03461467