MMsINC Database Search


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MMsINC code: MMs00922685

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C(=O)c1cc2CCCCc2nc1N)CC

InChI:

InChI=1/C12H16N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13/h7H,2-6H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1967 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.95663	SlogP: 1.71924	Reactive groups: 0

Topological Properties
Globularity: 0.0310652	Sterimol/B1: 2.40072	Sterimol/B2: 2.89463	Sterimol/B3: 2.98894
Sterimol/B4: 6.92332	Sterimol/L: 14.2497

Surface and Volume Properties
Accessible surface: 449.468	Positive charged surface: 338.801	Negative charged surface: 110.667	Volume: 218.25
Hydrophobic surface: 320.76	Hydrophilic surface: 128.708

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.