MMsINC Database Search


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MMsINC code: MMs02209214

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

O(CCC(CN)c1ccccc1)CC

InChI:

InChI=1/C12H19NO/c1-2-14-9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,2,8-10,13H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3593 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.65745	SlogP: 2.1555	Reactive groups: 0

Topological Properties
Globularity: 0.101803	Sterimol/B1: 2.46583	Sterimol/B2: 3.47519	Sterimol/B3: 3.94576
Sterimol/B4: 5.97314	Sterimol/L: 14.5529

Surface and Volume Properties
Accessible surface: 450.422	Positive charged surface: 329.54	Negative charged surface: 120.882	Volume: 216.875
Hydrophobic surface: 364.323	Hydrophilic surface: 86.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02209215
NANOSIN-ZINC04661852