MMsINC Database Search


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MMsINC code: MMs02300928

Type: Ionized
Formula: C₂₂H₂₂NO+

SMILES:

O=C(CC([NH2+]Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO/c24-22(20-14-8-3-9-15-20)16-21(19-12-6-2-7-13-19)23-17-18-10-4-1-5-11-18/h1-15,21,23H,16-17H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1793 kcal/mol

Physical Properties
Molecular Weight: 316.424 g/mol	logS: -4.85006	SlogP: 4.1262	Reactive groups: 0

Topological Properties
Globularity: 0.0956331	Sterimol/B1: 2.76084	Sterimol/B2: 3.01045	Sterimol/B3: 4.52328
Sterimol/B4: 10.9402	Sterimol/L: 15.8194

Surface and Volume Properties
Accessible surface: 606.93	Positive charged surface: 354.372	Negative charged surface: 252.558	Volume: 337.625
Hydrophobic surface: 577.416	Hydrophilic surface: 29.514

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

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:

MMs02300927
NCID-ZINC01664746