MMsINC Database Search


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MMsINC code: MMs00110519

Type: Ionized
Formula: C₁₇H₂₀N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cccnc1

InChI:

InChI=1/C17H19N3O/c21-17(16-7-4-8-18-13-16)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3242 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -1.95712	SlogP: 0.8889	Reactive groups: 0

Topological Properties
Globularity: 0.0708629	Sterimol/B1: 2.95115	Sterimol/B2: 3.74749	Sterimol/B3: 3.96698
Sterimol/B4: 4.18574	Sterimol/L: 17.2797

Surface and Volume Properties
Accessible surface: 538.256	Positive charged surface: 377.418	Negative charged surface: 160.837	Volume: 291
Hydrophobic surface: 468.845	Hydrophilic surface: 69.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00110518
ASINEX-ZINC00290770