MMsINC Database Search


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MMsINC code: MMs00777824

Type: Ionized
Formula: C₂₁H₂₂NO₂+

SMILES:

O(c1cc(ccc1)C[NH2+]Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H21NO2/c1-23-19-12-10-17(11-13-19)15-22-16-18-6-5-9-21(14-18)24-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1954 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -4.70198	SlogP: 4.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0704961	Sterimol/B1: 2.63763	Sterimol/B2: 3.66806	Sterimol/B3: 4.91271
Sterimol/B4: 7.49811	Sterimol/L: 18.9036

Surface and Volume Properties
Accessible surface: 637.926	Positive charged surface: 424.006	Negative charged surface: 213.921	Volume: 339.75
Hydrophobic surface: 598.464	Hydrophilic surface: 39.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00777823
CHEMBRIDGE-ZINC04700377