MMsINC Database Search


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MMsINC code: MMs02515989

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

Oc1ccc(N=Nc2cc(ccc2)C)cc1C[NH+](C)C

InChI:

InChI=1/C16H19N3O/c1-12-5-4-6-14(9-12)17-18-15-7-8-16(20)13(10-15)11-19(2)3/h4-10,20H,11H2,1-3H3/p+1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6313 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -3.23671	SlogP: 3.02692	Reactive groups: 0

Topological Properties
Globularity: 0.0387718	Sterimol/B1: 3.21207	Sterimol/B2: 3.75111	Sterimol/B3: 4.07552
Sterimol/B4: 5.76228	Sterimol/L: 17.0591

Surface and Volume Properties
Accessible surface: 556.096	Positive charged surface: 387.946	Negative charged surface: 168.15	Volume: 286.5
Hydrophobic surface: 474.814	Hydrophilic surface: 81.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02515988
NCID-ZINC06005897