MMsINC Database Search


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MMsINC code: MMs00812425

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)c1ccccc1)C1CCN(CC1C)C

InChI:

InChI=1/C14H19NO2/c1-11-10-15(2)9-8-13(11)17-14(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8003 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.41865	SlogP: 2.1836	Reactive groups: 0

Topological Properties
Globularity: 0.072246	Sterimol/B1: 2.37675	Sterimol/B2: 2.53266	Sterimol/B3: 4.2078
Sterimol/B4: 6.07215	Sterimol/L: 15.2127

Surface and Volume Properties
Accessible surface: 477.93	Positive charged surface: 338.565	Negative charged surface: 139.366	Volume: 244.25
Hydrophobic surface: 429.393	Hydrophilic surface: 48.537

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

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

MMs00812426
CHEMBRIDGE-ZINC04947567