MMsINC Database Search


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MMsINC code: MMs03300838

Type: Neutral
Formula: C₁₄H₂₃N₂O+

SMILES:

O(CC(C)C)C1[n+]2c(NCC1)cc(cc2C)C

InChI:

InChI=1/C14H22N2O/c1-10(2)9-17-14-5-6-15-13-8-11(3)7-12(4)16(13)14/h7-8,10,14H,5-6,9H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2155 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.99612	SlogP: 2.67324	Reactive groups: 0

Topological Properties
Globularity: 0.0511243	Sterimol/B1: 2.501	Sterimol/B2: 2.86328	Sterimol/B3: 3.1407
Sterimol/B4: 7.39882	Sterimol/L: 14.2654

Surface and Volume Properties
Accessible surface: 475.554	Positive charged surface: 362.932	Negative charged surface: 112.622	Volume: 252
Hydrophobic surface: 388.189	Hydrophilic surface: 87.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.