MMsINC Database Search


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MMsINC code: MMs02867265

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ncc(cc1)C)CCCC

InChI:

InChI=1/C11H16N2O/c1-3-4-5-11(14)13-10-7-6-9(2)8-12-10/h6-8H,3-5H2,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8978 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.04013	SlogP: 2.51872	Reactive groups: 0

Topological Properties
Globularity: 0.0172013	Sterimol/B1: 2.47361	Sterimol/B2: 2.51836	Sterimol/B3: 2.83625
Sterimol/B4: 4.97614	Sterimol/L: 15.7768

Surface and Volume Properties
Accessible surface: 444.112	Positive charged surface: 324.947	Negative charged surface: 119.165	Volume: 203.875
Hydrophobic surface: 360.285	Hydrophilic surface: 83.827

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.