MMsINC Database Search


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MMsINC code: MMs01208384

Type: Neutral
Formula: C₁₉H₂₁N₂O₃+

SMILES:

o1c2c(nc1-c1cc(C[NH+]3CCOCC3)c(O)cc1)cc(cc2)C

InChI:

InChI=1/C19H20N2O3/c1-13-2-5-18-16(10-13)20-19(24-18)14-3-4-17(22)15(11-14)12-21-6-8-23-9-7-21/h2-5,10-11,22H,6-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.131 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -4.95106	SlogP: 2.19032	Reactive groups: 0

Topological Properties
Globularity: 0.0413217	Sterimol/B1: 3.97206	Sterimol/B2: 4.02587	Sterimol/B3: 4.15443
Sterimol/B4: 5.41828	Sterimol/L: 18.773

Surface and Volume Properties
Accessible surface: 584.591	Positive charged surface: 420.871	Negative charged surface: 163.72	Volume: 317.125
Hydrophobic surface: 484.99	Hydrophilic surface: 99.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01208385
COMGENEX-ZINC06776173