MMsINC Database Search


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MMsINC code: MMs03423071

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

OCC1N(CCCC1)C(=O)c1cccnc1

InChI:

InChI=1/C12H16N2O2/c15-9-11-5-1-2-7-14(11)12(16)10-4-3-6-13-8-10/h3-4,6,8,11,15H,1-2,5,7,9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.198 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -0.71849	SlogP: 1.0686	Reactive groups: 0

Topological Properties
Globularity: 0.111296	Sterimol/B1: 2.43153	Sterimol/B2: 3.71093	Sterimol/B3: 4.62592
Sterimol/B4: 5.13854	Sterimol/L: 12.169

Surface and Volume Properties
Accessible surface: 419.489	Positive charged surface: 319.823	Negative charged surface: 99.666	Volume: 214.375
Hydrophobic surface: 345.728	Hydrophilic surface: 73.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.