MMsINC Database Search


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MMsINC code: MMs02822473

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O(CC)C(=O)NNC(CC)c1ccccc1

InChI:

InChI=1/C12H18N2O2/c1-3-11(10-8-6-5-7-9-10)13-14-12(15)16-4-2/h5-9,11,13H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0366 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -2.16131	SlogP: 2.4839	Reactive groups: 0

Topological Properties
Globularity: 0.104368	Sterimol/B1: 2.15889	Sterimol/B2: 2.54204	Sterimol/B3: 4.06538
Sterimol/B4: 7.6877	Sterimol/L: 13.6519

Surface and Volume Properties
Accessible surface: 480.338	Positive charged surface: 312.271	Negative charged surface: 168.067	Volume: 229.375
Hydrophobic surface: 371.43	Hydrophilic surface: 108.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.