MMsINC Database Search


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MMsINC code: MMs03956421

Type: Neutral
Formula: C₁₂H₂₂N₂O₃

SMILES:

OC(=O)CC(CC(=O)NCCN1CCCC1)C

InChI:

InChI=1/C12H22N2O3/c1-10(9-12(16)17)8-11(15)13-4-7-14-5-2-3-6-14/h10H,2-9H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1958 kcal/mol

Physical Properties
Molecular Weight: 242.319 g/mol	logS: -0.69005	SlogP: 0.6993	Reactive groups: 0

Topological Properties
Globularity: 0.0424503	Sterimol/B1: 2.05143	Sterimol/B2: 3.06352	Sterimol/B3: 3.68378
Sterimol/B4: 4.53877	Sterimol/L: 17.6607

Surface and Volume Properties
Accessible surface: 506.29	Positive charged surface: 392.976	Negative charged surface: 113.314	Volume: 246.5
Hydrophobic surface: 352.884	Hydrophilic surface: 153.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.