MMsINC Database Search


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MMsINC code: MMs01292158

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCCCCC)c1ccncc1

InChI:

InChI=1/C11H16N2O/c1-2-3-4-7-13-11(14)10-5-8-12-9-6-10/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2412 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.83229	SlogP: 2.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0179785	Sterimol/B1: 2.37612	Sterimol/B2: 2.37644	Sterimol/B3: 3.90884
Sterimol/B4: 4.2011	Sterimol/L: 15.7382

Surface and Volume Properties
Accessible surface: 443.314	Positive charged surface: 332.283	Negative charged surface: 111.031	Volume: 207.125
Hydrophobic surface: 359.825	Hydrophilic surface: 83.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.