MMsINC Database Search


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MMsINC code: MMs00751894

Type: Neutral
Formula: C₁₈H₂₅NO

SMILES:

O=C(N1CCCc2c1cccc2)CCC1CCCCC1

InChI:

InChI=1/C18H25NO/c20-18(13-12-15-7-2-1-3-8-15)19-14-6-10-16-9-4-5-11-17(16)19/h4-5,9,11,15H,1-3,6-8,10,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8253 kcal/mol

Physical Properties
Molecular Weight: 271.404 g/mol	logS: -5.06503	SlogP: 4.32627	Reactive groups: 0

Topological Properties
Globularity: 0.0463462	Sterimol/B1: 2.978	Sterimol/B2: 3.27678	Sterimol/B3: 3.61788
Sterimol/B4: 6.56976	Sterimol/L: 16.1861

Surface and Volume Properties
Accessible surface: 535.084	Positive charged surface: 394.927	Negative charged surface: 140.157	Volume: 291.25
Hydrophobic surface: 512.838	Hydrophilic surface: 22.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.