MMsINC Database Search


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MMsINC code: MMs02856438

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C1NCC(N1CCC)c1ccccc1

InChI:

InChI=1/C12H16N2O/c1-2-8-14-11(9-13-12(14)15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3319 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.94406	SlogP: 2.2584	Reactive groups: 0

Topological Properties
Globularity: 0.274128	Sterimol/B1: 2.28583	Sterimol/B2: 3.30578	Sterimol/B3: 4.08616
Sterimol/B4: 7.73427	Sterimol/L: 10.2755

Surface and Volume Properties
Accessible surface: 414.415	Positive charged surface: 290.784	Negative charged surface: 123.631	Volume: 212
Hydrophobic surface: 316.451	Hydrophilic surface: 97.964

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