MMsINC Database Search


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MMsINC code: MMs01215350

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NCCC[NH+](C)C)CC

InChI:

InChI=1/C16H25N3O2/c1-5-21-16(17-11-8-12-19(3)4)18-15(20)14-10-7-6-9-13(14)2/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1027 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.96631	SlogP: 0.65192	Reactive groups: 0

Topological Properties
Globularity: 0.0308923	Sterimol/B1: 2.22959	Sterimol/B2: 2.69436	Sterimol/B3: 3.51266
Sterimol/B4: 10.4559	Sterimol/L: 17.5648

Surface and Volume Properties
Accessible surface: 619.923	Positive charged surface: 484.782	Negative charged surface: 135.14	Volume: 313.75
Hydrophobic surface: 496.978	Hydrophilic surface: 122.945

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

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Parent related molecule:

MMs01215349
COMGENEX-ZINC06836862