MMsINC Database Search


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MMsINC code: MMs00102362

Type: Neutral
Formula: C₁₅H₂₅NO₂

SMILES:

O(C)c1c(C)c(OC)ccc1CNC(CC)CC

InChI:

InChI=1/C15H25NO2/c1-6-13(7-2)16-10-12-8-9-14(17-4)11(3)15(12)18-5/h8-9,13,16H,6-7,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1844 kcal/mol

Physical Properties
Molecular Weight: 251.37 g/mol	logS: -2.44457	SlogP: 3.55682	Reactive groups: 0

Topological Properties
Globularity: 0.0871875	Sterimol/B1: 2.5024	Sterimol/B2: 3.16639	Sterimol/B3: 4.12655
Sterimol/B4: 6.70378	Sterimol/L: 14.9454

Surface and Volume Properties
Accessible surface: 517.007	Positive charged surface: 409.5	Negative charged surface: 107.507	Volume: 278.75
Hydrophobic surface: 453.957	Hydrophilic surface: 63.05

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

MMs00102363
ASINEX-ZINC00263371