MMsINC Database Search


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MMsINC code: MMs01074321

Type: Ionized
Formula: C₁₇H₂₀N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C17H19N3O/c21-17(16-6-2-1-3-7-16)20-11-9-19(10-12-20)14-15-5-4-8-18-13-15/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)=77.9174 kcal/mol

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

Topological Properties
Globularity: 0.0979905	Sterimol/B1: 2.62803	Sterimol/B2: 3.57178	Sterimol/B3: 3.58781
Sterimol/B4: 6.74209	Sterimol/L: 15.1904

Surface and Volume Properties
Accessible surface: 535.898	Positive charged surface: 382.193	Negative charged surface: 153.705	Volume: 291.875
Hydrophobic surface: 464.237	Hydrophilic surface: 71.661

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:

MMs01074320
CHEMSTAR-ZINC00273213