MMsINC Database Search


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MMsINC code: MMs03333602

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(NCCNC(=O)CC)c1ccccc1

InChI:

InChI=1/C12H16N2O2/c1-2-11(15)13-8-9-14-12(16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1369 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.91271	SlogP: 0.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0106481	Sterimol/B1: 2.37568	Sterimol/B2: 2.37638	Sterimol/B3: 3.53819
Sterimol/B4: 4.63257	Sterimol/L: 17.1378

Surface and Volume Properties
Accessible surface: 477.407	Positive charged surface: 311.817	Negative charged surface: 165.591	Volume: 227
Hydrophobic surface: 364.018	Hydrophilic surface: 113.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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.