MMsINC Database Search


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MMsINC code: MMs03029113

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

OC(C(CNCC)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-3-19-14-15(2)18(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,19-20H,3,14H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0931 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.42149	SlogP: 3.4796	Reactive groups: 0

Topological Properties
Globularity: 0.1749	Sterimol/B1: 3.33991	Sterimol/B2: 3.70506	Sterimol/B3: 4.14864
Sterimol/B4: 7.51435	Sterimol/L: 14.5286

Surface and Volume Properties
Accessible surface: 528.172	Positive charged surface: 342.462	Negative charged surface: 185.71	Volume: 293.25
Hydrophobic surface: 455.585	Hydrophilic surface: 72.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03029114
PUBCHEM-ZINC03634806