MMsINC Database Search


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MMsINC code: MMs00196315

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(N(CC)CC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H16N2O/c1-3-16(4-2)14(17)13-10-9-11-7-5-6-8-12(11)15-13/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7356 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.8209	SlogP: 2.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0541881	Sterimol/B1: 2.25911	Sterimol/B2: 3.99278	Sterimol/B3: 4.24136
Sterimol/B4: 4.83729	Sterimol/L: 14.166

Surface and Volume Properties
Accessible surface: 445.094	Positive charged surface: 273.969	Negative charged surface: 165.724	Volume: 235.625
Hydrophobic surface: 363.976	Hydrophilic surface: 81.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.