MMsINC Database Search


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MMsINC code: MMs02260229

Type: Ionized
Formula: C₁₈H₂₄N₃O+

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(=N)N1CC[NH+](CC1)C

InChI:

InChI=1/C18H23N3O/c1-3-22-17-9-8-16(14-6-4-5-7-15(14)17)18(19)21-12-10-20(2)11-13-21/h4-9,19H,3,10-13H2,1-2H3/p+1/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4938 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -3.90359	SlogP: 1.39417	Reactive groups: 0

Topological Properties
Globularity: 0.103601	Sterimol/B1: 3.13049	Sterimol/B2: 3.66733	Sterimol/B3: 5.53945
Sterimol/B4: 5.98584	Sterimol/L: 16.5921

Surface and Volume Properties
Accessible surface: 561.748	Positive charged surface: 424.466	Negative charged surface: 130.355	Volume: 315.75
Hydrophobic surface: 443.706	Hydrophilic surface: 118.042

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

search links for this molecule:

Parent related molecule:

MMs02260228
NCID-ZINC01608873