MMsINC Database Search


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MMsINC code: MMs02263071

Type: Ionized
Formula: C₂₂H₁₈N₃O+

SMILES:

O=C(Nc1ccc(cc1)C(=[NH2+])N)c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C22H17N3O/c23-21(24)14-9-11-17(12-10-14)25-22(26)20-18-7-3-1-5-15(18)13-16-6-2-4-8-19(16)20/h1-13H,(H3,23,24)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9435 kcal/mol

Physical Properties
Molecular Weight: 340.406 g/mol	logS: -7.53912	SlogP: 2.7097	Reactive groups: 0

Topological Properties
Globularity: 0.058281	Sterimol/B1: 3.5953	Sterimol/B2: 4.0087	Sterimol/B3: 6.09649
Sterimol/B4: 6.18777	Sterimol/L: 16.2763

Surface and Volume Properties
Accessible surface: 609.164	Positive charged surface: 341.388	Negative charged surface: 248.495	Volume: 338.25
Hydrophobic surface: 456.158	Hydrophilic surface: 153.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02263070
NCID-ZINC01612827