MMsINC Database Search


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MMsINC code: MMs02169817

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O1CC(Cc2n(cnc2)C)C(CCC)C1=O

InChI:

InChI=1/C12H18N2O2/c1-3-4-11-9(7-16-12(11)15)5-10-6-13-8-14(10)2/h6,8-9,11H,3-5,7H2,1-2H3/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3249 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.81853	SlogP: 1.91107	Reactive groups: 0

Topological Properties
Globularity: 0.139414	Sterimol/B1: 2.75979	Sterimol/B2: 2.88075	Sterimol/B3: 4.3456
Sterimol/B4: 5.55909	Sterimol/L: 13.5275

Surface and Volume Properties
Accessible surface: 436.151	Positive charged surface: 341.838	Negative charged surface: 94.3123	Volume: 224.625
Hydrophobic surface: 332.484	Hydrophilic surface: 103.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.