MMsINC Database Search


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MMsINC code: MMs01725653

Type: Neutral
Formula: C₉H₁₈N₂O₂

SMILES:

O=C(NC(=O)N)C(C(CC)C)CC

InChI:

InChI=1/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1429 kcal/mol

Physical Properties
Molecular Weight: 186.255 g/mol	logS: -2.56941	SlogP: 1.2536	Reactive groups: 0

Topological Properties
Globularity: 0.166141	Sterimol/B1: 2.57022	Sterimol/B2: 2.75394	Sterimol/B3: 3.85091
Sterimol/B4: 7.09478	Sterimol/L: 11.6155

Surface and Volume Properties
Accessible surface: 401.222	Positive charged surface: 277.588	Negative charged surface: 123.634	Volume: 192.125
Hydrophobic surface: 201.459	Hydrophilic surface: 199.763

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