MMsINC Database Search


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MMsINC code: MMs02343929

Type: Neutral
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(C(=O)N(C)C)c1cc([N+](CC)(CC)C)ccc1C

InChI:

InChI=1/C15H25N2O2/c1-7-17(6,8-2)13-10-9-12(3)14(11-13)19-15(18)16(4)5/h9-11H,7-8H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8478 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -2.07819	SlogP: 3.03232	Reactive groups: 0

Topological Properties
Globularity: 0.127518	Sterimol/B1: 2.93091	Sterimol/B2: 3.27143	Sterimol/B3: 5.28087
Sterimol/B4: 5.78562	Sterimol/L: 14.9198

Surface and Volume Properties
Accessible surface: 520.467	Positive charged surface: 411.698	Negative charged surface: 108.769	Volume: 282.875
Hydrophobic surface: 432.155	Hydrophilic surface: 88.312

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