MMsINC Database Search


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MMsINC code: MMs00653758

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)c1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.418 kcal/mol

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

Topological Properties
Globularity: 0.104905	Sterimol/B1: 3.10265	Sterimol/B2: 3.14477	Sterimol/B3: 3.30511
Sterimol/B4: 5.91783	Sterimol/L: 12.8137

Surface and Volume Properties
Accessible surface: 436.436	Positive charged surface: 321.384	Negative charged surface: 115.052	Volume: 217.625
Hydrophobic surface: 334.408	Hydrophilic surface: 102.028

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.