MMsINC Database Search


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MMsINC code: MMs02650061

Type: Ionized
Formula: C₁₈H₁₉N₂O₂+

SMILES:

O(C)c1cccc(C2[NH2+]CCc3c2[nH]c2c3cccc2)c1O

InChI:

InChI=1/C18H18N2O2/c1-22-15-8-4-6-13(18(15)21)16-17-12(9-10-19-16)11-5-2-3-7-14(11)20-17/h2-8,16,19-21H,9-10H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9062 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -3.18401	SlogP: 2.18647	Reactive groups: 0

Topological Properties
Globularity: 0.0606614	Sterimol/B1: 2.85143	Sterimol/B2: 3.80129	Sterimol/B3: 4.05304
Sterimol/B4: 6.1249	Sterimol/L: 16.5547

Surface and Volume Properties
Accessible surface: 531.783	Positive charged surface: 385.148	Negative charged surface: 141.134	Volume: 291
Hydrophobic surface: 445.8	Hydrophilic surface: 85.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02650060
PUBCHEM-ZINC00281067