MMsINC Database Search


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MMsINC code: MMs02397353

Type: Neutral
Formula: C₈H₁₄N₂O₂

SMILES:

O=C1NC(=O)N(CC1)CCCC

InChI:

InChI=1/C8H14N2O2/c1-2-3-5-10-6-4-7(11)9-8(10)12/h2-6H2,1H3,(H,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.047 kcal/mol

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -0.96061	SlogP: 0.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0895863	Sterimol/B1: 2.25852	Sterimol/B2: 3.5539	Sterimol/B3: 3.79718
Sterimol/B4: 3.93058	Sterimol/L: 12.8232

Surface and Volume Properties
Accessible surface: 373.071	Positive charged surface: 267.27	Negative charged surface: 105.801	Volume: 168.5
Hydrophobic surface: 234.295	Hydrophilic surface: 138.776

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.