MMsINC Database Search


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MMsINC code: MMs00086801

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O(CC(NCc1c2c(ccc1)cccc2)C)C

InChI:

InChI=1/C15H19NO/c1-12(11-17-2)16-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,16H,10-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0046 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.47311	SlogP: 3.2307	Reactive groups: 0

Topological Properties
Globularity: 0.129782	Sterimol/B1: 2.85406	Sterimol/B2: 2.91739	Sterimol/B3: 4.82393
Sterimol/B4: 6.44883	Sterimol/L: 13.266

Surface and Volume Properties
Accessible surface: 485.437	Positive charged surface: 335.293	Negative charged surface: 139.31	Volume: 250
Hydrophobic surface: 448.372	Hydrophilic surface: 37.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00086802
ASINEX-ZINC00182854