MMsINC Database Search


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MMsINC code: MMs01862637

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)C=C

InChI:

InChI=1/C14H16N2O/c1-3-14(17)15-7-6-11-9-16-13-5-4-10(2)8-12(11)13/h3-5,8-9,16H,1,6-7H2,2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1745 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.85253	SlogP: 2.32099	Reactive groups: 0

Topological Properties
Globularity: 0.0561916	Sterimol/B1: 2.00224	Sterimol/B2: 3.02336	Sterimol/B3: 3.5609
Sterimol/B4: 7.92516	Sterimol/L: 15.2242

Surface and Volume Properties
Accessible surface: 489.854	Positive charged surface: 294.309	Negative charged surface: 191.047	Volume: 235.375
Hydrophobic surface: 349.973	Hydrophilic surface: 139.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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.