MMsINC Database Search


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MMsINC code: MMs02465504

Type: Ionized
Formula: C₁₈H₂₁N₂O₃+

SMILES:

O1c2c(C(=O)c3cc(OC)ccc13)c(NCC[NH+](C)C)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9594 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -3.72698	SlogP: 1.5883	Reactive groups: 0

Topological Properties
Globularity: 0.0176585	Sterimol/B1: 2.4053	Sterimol/B2: 3.79163	Sterimol/B3: 4.78213
Sterimol/B4: 6.95412	Sterimol/L: 17.0332

Surface and Volume Properties
Accessible surface: 591.561	Positive charged surface: 456.909	Negative charged surface: 134.652	Volume: 311.625
Hydrophobic surface: 491.154	Hydrophilic surface: 100.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02465503
NCID-ZINC05486754