MMsINC Database Search


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MMsINC code: MMs00403757

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C15H19N3O/c1-11-6-8-18(9-7-11)10-14-16-13-5-3-2-4-12(13)15(19)17-14/h2-5,11H,6-10H2,1H3,(H,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0906 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.33432	SlogP: 0.7748	Reactive groups: 0

Topological Properties
Globularity: 0.085611	Sterimol/B1: 3.20281	Sterimol/B2: 3.26295	Sterimol/B3: 4.14034
Sterimol/B4: 6.04103	Sterimol/L: 14.8178

Surface and Volume Properties
Accessible surface: 502.219	Positive charged surface: 361.261	Negative charged surface: 140.958	Volume: 263.625
Hydrophobic surface: 383.485	Hydrophilic surface: 118.734

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:

MMs00403756
ASINEX-ZINC04911161