MMsINC Database Search


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MMsINC code: MMs02357094

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1ccccc1)N(CC#C)C

InChI:

InChI=1/C11H12N2O/c1-3-9-13(2)11(14)12-10-7-5-4-6-8-10/h1,4-8H,9H2,2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1202 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.24085	SlogP: 1.78351	Reactive groups: 0

Topological Properties
Globularity: 0.0538571	Sterimol/B1: 2.28858	Sterimol/B2: 2.6898	Sterimol/B3: 3.59202
Sterimol/B4: 5.8598	Sterimol/L: 12.9315

Surface and Volume Properties
Accessible surface: 417.417	Positive charged surface: 249.389	Negative charged surface: 168.029	Volume: 197.625
Hydrophobic surface: 364.151	Hydrophilic surface: 53.266

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.