MMsINC Database Search


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MMsINC code: MMs00840187

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.715 kcal/mol

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

Topological Properties
Globularity: 0.140784	Sterimol/B1: 1.969	Sterimol/B2: 2.78822	Sterimol/B3: 4.27704
Sterimol/B4: 6.82327	Sterimol/L: 12.2732

Surface and Volume Properties
Accessible surface: 426.028	Positive charged surface: 278.899	Negative charged surface: 147.129	Volume: 230.5
Hydrophobic surface: 374.293	Hydrophilic surface: 51.735

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.