MMsINC Database Search


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MMsINC code: MMs02676984

Type: Neutral
Formula: C₉H₁₆N₂O₂

SMILES:

O=C1NCCCC1NC(=O)C(C)C

InChI:

InChI=1/C9H16N2O2/c1-6(2)8(12)11-7-4-3-5-10-9(7)13/h6-7H,3-5H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2752 kcal/mol

Physical Properties
Molecular Weight: 184.239 g/mol	logS: -0.89896	SlogP: 0.0372	Reactive groups: 0

Topological Properties
Globularity: 0.074769	Sterimol/B1: 2.17646	Sterimol/B2: 2.5929	Sterimol/B3: 3.41644
Sterimol/B4: 5.32267	Sterimol/L: 12.56

Surface and Volume Properties
Accessible surface: 394.644	Positive charged surface: 294.327	Negative charged surface: 100.317	Volume: 185.875
Hydrophobic surface: 261.987	Hydrophilic surface: 132.657

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.