MMsINC Database Search


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MMsINC code: MMs00257212

Type: Ionized
Formula: C₁₉H₂₆N₃O+

SMILES:

O1CC[NH+](CC1)CCCNc1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C19H25N3O/c1-2-7-17-15(5-1)19(16-6-3-8-18(16)21-17)20-9-4-10-22-11-13-23-14-12-22/h1-2,5,7H,3-4,6,8-14H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.972 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -2.71022	SlogP: 1.44054	Reactive groups: 0

Topological Properties
Globularity: 0.0415028	Sterimol/B1: 2.48697	Sterimol/B2: 3.31921	Sterimol/B3: 3.46256
Sterimol/B4: 9.5223	Sterimol/L: 16.4003

Surface and Volume Properties
Accessible surface: 600.634	Positive charged surface: 468.803	Negative charged surface: 126.611	Volume: 325.625
Hydrophobic surface: 523.716	Hydrophilic surface: 76.918

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:

MMs00257211
ASINEX-ZINC01780068