MMsINC Database Search


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MMsINC code: MMs02465506

Type: Ionized
Formula: C₁₇H₁₉N₂O₃+

SMILES:

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

InChI:

InChI=1/C17H18N2O3/c1-19(2)9-8-18-13-4-3-5-15-16(13)17(21)12-10-11(20)6-7-14(12)22-15/h3-7,10,18,20H,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9312 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.31465	SlogP: 1.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0192974	Sterimol/B1: 2.41268	Sterimol/B2: 3.76014	Sterimol/B3: 5.32963
Sterimol/B4: 6.22255	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 554.26	Positive charged surface: 402.039	Negative charged surface: 152.221	Volume: 294
Hydrophobic surface: 416.23	Hydrophilic surface: 138.03

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:

MMs02465505
NCID-ZINC05486757