MMsINC Database Search


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MMsINC code: MMs00881906

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H20N2O2/c1-2-6-11-9-12(15-17-11)13(16)14-10-7-4-3-5-8-10/h9-10H,2-8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9405 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.8318	SlogP: 2.68957	Reactive groups: 0

Topological Properties
Globularity: 0.0366047	Sterimol/B1: 2.68937	Sterimol/B2: 3.53662	Sterimol/B3: 3.60092
Sterimol/B4: 3.83536	Sterimol/L: 16.9497

Surface and Volume Properties
Accessible surface: 494.862	Positive charged surface: 351.426	Negative charged surface: 143.437	Volume: 243.25
Hydrophobic surface: 397.173	Hydrophilic surface: 97.689

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.