MMsINC Database Search


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MMsINC code: MMs03859892

Type: Neutral
Formula: C₁₁H₂₂N₂O₂

SMILES:

O=C(NC(CC)C)C(=O)NCCC(C)C

InChI:

InChI=1/C11H22N2O2/c1-5-9(4)13-11(15)10(14)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3,(H,12,14)(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2727 kcal/mol

Physical Properties
Molecular Weight: 214.309 g/mol	logS: -2.35129	SlogP: 1.0634	Reactive groups: 0

Topological Properties
Globularity: 0.038862	Sterimol/B1: 2.20306	Sterimol/B2: 2.56407	Sterimol/B3: 3.72357
Sterimol/B4: 5.91211	Sterimol/L: 15.7873

Surface and Volume Properties
Accessible surface: 491.443	Positive charged surface: 350.56	Negative charged surface: 140.883	Volume: 232.125
Hydrophobic surface: 315.778	Hydrophilic surface: 175.665

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