MMsINC Database Search


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MMsINC code: MMs02463721

Type: Ionized
Formula: C₁₈H₂₁N₂O₃+

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCC[NH+](C)C)ccc2C

InChI:

InChI=1/C18H20N2O3/c1-11-4-6-14(19-8-9-20(2)3)16-17(22)13-10-12(21)5-7-15(13)23-18(11)16/h4-7,10,19,21H,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0778 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -3.47512	SlogP: 1.59372	Reactive groups: 0

Topological Properties
Globularity: 0.020315	Sterimol/B1: 2.52524	Sterimol/B2: 2.80224	Sterimol/B3: 3.35132
Sterimol/B4: 9.93391	Sterimol/L: 16.2473

Surface and Volume Properties
Accessible surface: 577.66	Positive charged surface: 424.3	Negative charged surface: 153.36	Volume: 309.25
Hydrophobic surface: 439.444	Hydrophilic surface: 138.216

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

MMs02463720
NCID-ZINC05460313