MMsINC Database Search


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MMsINC code: MMs02247930

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

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

InChI:

InChI=1/C18H21NO2/c1-2-21-18(20)17(16-11-7-4-8-12-16)14-19-13-15-9-5-3-6-10-15/h3-12,17,19H,2,13-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8212 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.5403	SlogP: 2.3633	Reactive groups: 0

Topological Properties
Globularity: 0.0830537	Sterimol/B1: 2.56123	Sterimol/B2: 3.21923	Sterimol/B3: 4.3136
Sterimol/B4: 8.10176	Sterimol/L: 16.0543

Surface and Volume Properties
Accessible surface: 586.426	Positive charged surface: 384.601	Negative charged surface: 201.825	Volume: 303
Hydrophobic surface: 521.882	Hydrophilic surface: 64.544

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:

MMs02247929
NCID-ZINC01593555