MMsINC Database Search


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MMsINC code: MMs02162362

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O1CCN(CC1)c1cc(ccc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.47 kcal/mol

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

Topological Properties
Globularity: 0.0586731	Sterimol/B1: 2.48088	Sterimol/B2: 2.77852	Sterimol/B3: 3.22049
Sterimol/B4: 6.15415	Sterimol/L: 11.7573

Surface and Volume Properties
Accessible surface: 392.514	Positive charged surface: 267.237	Negative charged surface: 125.277	Volume: 190.375
Hydrophobic surface: 288.502	Hydrophilic surface: 104.012

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.