MMsINC Database Search


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MMsINC code: MMs00840186

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1C(CCCC1C)C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-11-7-6-8-12(2)15(11)14(16)13-9-4-3-5-10-13/h3-5,9-12H,6-8H2,1-2H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.245 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.83359	SlogP: 3.0897	Reactive groups: 0

Topological Properties
Globularity: 0.16326	Sterimol/B1: 2.10409	Sterimol/B2: 3.51626	Sterimol/B3: 3.76317
Sterimol/B4: 6.71109	Sterimol/L: 12.3762

Surface and Volume Properties
Accessible surface: 425.386	Positive charged surface: 293.347	Negative charged surface: 132.038	Volume: 227
Hydrophobic surface: 380.436	Hydrophilic surface: 44.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.