MMsINC Database Search


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MMsINC code: MMs02147671

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

OC(=O)c1ccccc1N1CCN(CC1)C

InChI:

InChI=1/C12H16N2O2/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.823 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.32842	SlogP: 1.1366	Reactive groups: 0

Topological Properties
Globularity: 0.124134	Sterimol/B1: 3.58151	Sterimol/B2: 3.59136	Sterimol/B3: 4.52042
Sterimol/B4: 5.29769	Sterimol/L: 12.7474

Surface and Volume Properties
Accessible surface: 426.113	Positive charged surface: 330.219	Negative charged surface: 95.8932	Volume: 219.375
Hydrophobic surface: 334.161	Hydrophilic surface: 91.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.