MMsINC Database Search


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MMsINC code: MMs03212211

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

O(C)c1cc2c3c(n(c2cc1)CC[NH+](C)C)C(=O)NCC3

InChI:

InChI=1/C16H21N3O2/c1-18(2)8-9-19-14-5-4-11(21-3)10-13(14)12-6-7-17-16(20)15(12)19/h4-5,10H,6-9H2,1-3H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2405 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -1.97559	SlogP: 0.34667	Reactive groups: 0

Topological Properties
Globularity: 0.0796185	Sterimol/B1: 2.68004	Sterimol/B2: 2.73656	Sterimol/B3: 4.45072
Sterimol/B4: 8.01188	Sterimol/L: 15.2794

Surface and Volume Properties
Accessible surface: 526.142	Positive charged surface: 445.627	Negative charged surface: 74.8234	Volume: 291.75
Hydrophobic surface: 424.599	Hydrophilic surface: 101.543

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:

MMs03212210
PUBCHEM-ZINC05140464