MMsINC Database Search


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MMsINC code: MMs01645473

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NCC#C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2135 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.82076	SlogP: 1.74973	Reactive groups: 0

Topological Properties
Globularity: 0.0179475	Sterimol/B1: 2.54934	Sterimol/B2: 2.8575	Sterimol/B3: 3.14258
Sterimol/B4: 4.47835	Sterimol/L: 15.5905

Surface and Volume Properties
Accessible surface: 433.331	Positive charged surface: 241.312	Negative charged surface: 192.02	Volume: 195.25
Hydrophobic surface: 339.087	Hydrophilic surface: 94.244

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.