MMsINC Database Search


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MMsINC code: MMs03415414

Type: Ionized
Formula: C₁₇H₂₀N₃O+

SMILES:

OC(c1[nH]c2c(cccc2)c1C[NH+](C)C)c1ccncc1

InChI:

InChI=1/C17H19N3O/c1-20(2)11-14-13-5-3-4-6-15(13)19-16(14)17(21)12-7-9-18-10-8-12/h3-10,17,19,21H,11H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9039 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -1.95554	SlogP: 1.651	Reactive groups: 0

Topological Properties
Globularity: 0.174474	Sterimol/B1: 2.47857	Sterimol/B2: 2.87679	Sterimol/B3: 5.00745
Sterimol/B4: 7.38728	Sterimol/L: 14.0348

Surface and Volume Properties
Accessible surface: 516.656	Positive charged surface: 386.71	Negative charged surface: 127.194	Volume: 292.25
Hydrophobic surface: 392.958	Hydrophilic surface: 123.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03415413
PUBCHEM-ZINC05848761