MMsINC Database Search


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MMsINC code: MMs00811997

Type: Ionized
Formula: C₁₉H₂₁N₂O₂+

SMILES:

o1c(ccc1C[NH2+]Cc1ncccc1)-c1ccc(cc1)C(O)C

InChI:

InChI=1/C19H20N2O2/c1-14(22)15-5-7-16(8-6-15)19-10-9-18(23-19)13-20-12-17-4-2-3-11-21-17/h2-11,14,20,22H,12-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7081 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -4.00865	SlogP: 3.2868	Reactive groups: 0

Topological Properties
Globularity: 0.0670179	Sterimol/B1: 2.24778	Sterimol/B2: 3.77922	Sterimol/B3: 4.08942
Sterimol/B4: 8.46284	Sterimol/L: 17.4002

Surface and Volume Properties
Accessible surface: 614.941	Positive charged surface: 415.002	Negative charged surface: 199.94	Volume: 318
Hydrophobic surface: 519.594	Hydrophilic surface: 95.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00811996
CHEMBRIDGE-ZINC04942992