MMsINC Database Search


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MMsINC code: MMs00291761

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O1CCN(CC1)c1ccc(cc1N)C(OC)=O

InChI:

InChI=1/C12H16N2O3/c1-16-12(15)9-2-3-11(10(13)8-9)14-4-6-17-7-5-14/h2-3,8H,4-7,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.725 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.70638	SlogP: 0.892	Reactive groups: 0

Topological Properties
Globularity: 0.0800868	Sterimol/B1: 2.62485	Sterimol/B2: 3.56144	Sterimol/B3: 3.6064
Sterimol/B4: 5.57302	Sterimol/L: 14.056

Surface and Volume Properties
Accessible surface: 454.881	Positive charged surface: 361.619	Negative charged surface: 93.262	Volume: 227.375
Hydrophobic surface: 340.767	Hydrophilic surface: 114.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.