MMsINC Database Search


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MMsINC code: MMs00881905

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NC1CCCC1

InChI:

InChI=1/C12H18N2O2/c1-2-5-10-8-11(14-16-10)12(15)13-9-6-3-4-7-9/h8-9H,2-7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2509 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -2.31658	SlogP: 2.29947	Reactive groups: 0

Topological Properties
Globularity: 0.0467857	Sterimol/B1: 3.06364	Sterimol/B2: 3.2231	Sterimol/B3: 3.5748
Sterimol/B4: 3.57822	Sterimol/L: 16.031

Surface and Volume Properties
Accessible surface: 475.519	Positive charged surface: 326.594	Negative charged surface: 148.925	Volume: 226.25
Hydrophobic surface: 381.691	Hydrophilic surface: 93.828

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.