MMsINC Database Search


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MMsINC code: MMs01974857

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](C)C1CCCCC1)cccc2

InChI:

InChI=1/C18H24N2O/c1-13-16(12-20(2)14-8-4-3-5-9-14)18(21)15-10-6-7-11-17(15)19-13/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9571 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.24306	SlogP: 2.86262	Reactive groups: 0

Topological Properties
Globularity: 0.0560036	Sterimol/B1: 2.39754	Sterimol/B2: 3.21242	Sterimol/B3: 3.22852
Sterimol/B4: 6.72083	Sterimol/L: 16.512

Surface and Volume Properties
Accessible surface: 532.275	Positive charged surface: 388.975	Negative charged surface: 138.667	Volume: 305.375
Hydrophobic surface: 462.963	Hydrophilic surface: 69.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01974856
IFLAB-ZINC00136862