MMsINC Database Search


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MMsINC code: MMs02147103

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O1CCN(CC1)c1ccc(cc1)C#N

InChI:

InChI=1/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.114 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.9547	SlogP: 1.39488	Reactive groups: 0

Topological Properties
Globularity: 0.0521283	Sterimol/B1: 2.45034	Sterimol/B2: 2.51956	Sterimol/B3: 3.35961
Sterimol/B4: 4.76304	Sterimol/L: 13.0751

Surface and Volume Properties
Accessible surface: 389.505	Positive charged surface: 266.426	Negative charged surface: 123.079	Volume: 188.25
Hydrophobic surface: 286.583	Hydrophilic surface: 102.922

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.