MMsINC Database Search


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MMsINC code: MMs00396105

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O(C)c1ccc(cc1)CCNC1CCCCC1

InChI:

InChI=1/C15H23NO/c1-17-15-9-7-13(8-10-15)11-12-16-14-5-3-2-4-6-14/h7-10,14,16H,2-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4999 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -2.70837	SlogP: 3.15997	Reactive groups: 0

Topological Properties
Globularity: 0.068985	Sterimol/B1: 2.34576	Sterimol/B2: 3.65056	Sterimol/B3: 4.08161
Sterimol/B4: 5.14714	Sterimol/L: 16.6732

Surface and Volume Properties
Accessible surface: 513.116	Positive charged surface: 394.275	Negative charged surface: 118.841	Volume: 258.25
Hydrophobic surface: 487.455	Hydrophilic surface: 25.661

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

MMs00396106
ASINEX-ZINC04891808