MMsINC Database Search


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MMsINC code: MMs00881910

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NC(CC)C

InChI:

InChI=1/C11H18N2O2/c1-4-6-9-7-10(13-15-9)11(14)12-8(3)5-2/h7-8H,4-6H2,1-3H3,(H,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6333 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -2.21685	SlogP: 2.15537	Reactive groups: 0

Topological Properties
Globularity: 0.0450282	Sterimol/B1: 2.87715	Sterimol/B2: 3.61275	Sterimol/B3: 3.84104
Sterimol/B4: 4.48206	Sterimol/L: 14.9732

Surface and Volume Properties
Accessible surface: 468.437	Positive charged surface: 313.617	Negative charged surface: 154.82	Volume: 219.5
Hydrophobic surface: 335.408	Hydrophilic surface: 133.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.