MMsINC Database Search


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MMsINC code: MMs00096851

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

OC1CCN(CC1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H23NO/c1-12(2)14-5-3-13(4-6-14)11-16-9-7-15(17)8-10-16/h3-6,12,15,17H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2013 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.11053	SlogP: 3.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0916681	Sterimol/B1: 3.48331	Sterimol/B2: 3.56595	Sterimol/B3: 3.76774
Sterimol/B4: 4.49775	Sterimol/L: 14.7915

Surface and Volume Properties
Accessible surface: 493.485	Positive charged surface: 369.236	Negative charged surface: 124.249	Volume: 257.375
Hydrophobic surface: 393.637	Hydrophilic surface: 99.848

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

MMs00096852
ASINEX-ZINC00239622