MMsINC Database Search


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MMsINC code: MMs02302861

Type: Ionized
Formula: C₁₉H₂₀N₃O+

SMILES:

Oc1ccc(cc1C[NH+](CCC#N)CCC#N)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c20-10-4-12-22(13-5-11-21)15-18-14-17(8-9-19(18)23)16-6-2-1-3-7-16/h1-3,6-9,14,23H,4-5,12-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3956 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -3.81495	SlogP: 2.53787	Reactive groups: 0

Topological Properties
Globularity: 0.108524	Sterimol/B1: 3.6005	Sterimol/B2: 4.06254	Sterimol/B3: 4.97112
Sterimol/B4: 6.97229	Sterimol/L: 14.9803

Surface and Volume Properties
Accessible surface: 590.92	Positive charged surface: 357.797	Negative charged surface: 229.027	Volume: 323.25
Hydrophobic surface: 384.906	Hydrophilic surface: 206.014

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:

MMs02302860
NCID-ZINC01666712