MMsINC Database Search


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MMsINC code: MMs02865411

Type: Ionized
Formula: C₁₈H₁₆N₃O+

SMILES:

O=C(Nc1ccccc1)c1cc2c(cc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.872 kcal/mol

Physical Properties
Molecular Weight: 290.346 g/mol	logS: -5.66124	SlogP: 1.5565	Reactive groups: 0

Topological Properties
Globularity: 0.0192271	Sterimol/B1: 2.47359	Sterimol/B2: 3.24495	Sterimol/B3: 3.62426
Sterimol/B4: 4.32158	Sterimol/L: 18.7386

Surface and Volume Properties
Accessible surface: 549.671	Positive charged surface: 323.681	Negative charged surface: 215.633	Volume: 288.875
Hydrophobic surface: 385.028	Hydrophilic surface: 164.643

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:

MMs02865410
PUBCHEM-ZINC02047486