MMsINC Database Search


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MMsINC code: MMs02358561

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O1CC(N(C(=O)c2cccnc2)C(C1)C)C

InChI:

InChI=1/C12H16N2O2/c1-9-7-16-8-10(2)14(9)12(15)11-4-3-5-13-6-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.645 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.11278	SlogP: 1.331	Reactive groups: 0

Topological Properties
Globularity: 0.140941	Sterimol/B1: 1.969	Sterimol/B2: 2.831	Sterimol/B3: 4.21902
Sterimol/B4: 6.79851	Sterimol/L: 12.2215

Surface and Volume Properties
Accessible surface: 409.099	Positive charged surface: 299.381	Negative charged surface: 109.717	Volume: 215.25
Hydrophobic surface: 326.583	Hydrophilic surface: 82.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.