MMsINC Database Search


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MMsINC code: MMs03160562

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(N1CCCC1)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C14H16N2O/c1-10-4-5-12-11(8-10)9-13(15-12)14(17)16-6-2-3-7-16/h4-5,8-9,15H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.116 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.89414	SlogP: 2.71232	Reactive groups: 0

Topological Properties
Globularity: 0.0224247	Sterimol/B1: 2.76658	Sterimol/B2: 3.04303	Sterimol/B3: 4.17139
Sterimol/B4: 4.32033	Sterimol/L: 14.9799

Surface and Volume Properties
Accessible surface: 461.089	Positive charged surface: 298.286	Negative charged surface: 157.274	Volume: 230.25
Hydrophobic surface: 409.979	Hydrophilic surface: 51.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.