MMsINC Database Search


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MMsINC code: MMs02379045

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

OC1c2c3c(n(c2C[NH+](C1)C)C)CC(CC3=O)(C)C

InChI:

InChI=1/C15H22N2O2/c1-15(2)5-9-13(11(18)6-15)14-10(17(9)4)7-16(3)8-12(14)19/h12,19H,5-8H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4196 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -1.39778	SlogP: 0.96297	Reactive groups: 0

Topological Properties
Globularity: 0.0821434	Sterimol/B1: 1.969	Sterimol/B2: 4.58325	Sterimol/B3: 4.69178
Sterimol/B4: 4.97615	Sterimol/L: 14.0646

Surface and Volume Properties
Accessible surface: 480.537	Positive charged surface: 386.367	Negative charged surface: 94.1705	Volume: 268.75
Hydrophobic surface: 341.081	Hydrophilic surface: 139.456

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

search links for this molecule:

Parent related molecule:

MMs02379044
NCID-ZINC02041502