MMsINC Database Search


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MMsINC code: MMs02023555

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

O=C(C(=O)NCC[NH+](CCCC)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H25N3O2/c1-4-5-11-21(3)12-10-19-18(23)17(22)16-13(2)20-15-9-7-6-8-14(15)16/h6-9,20H,4-5,10-12H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9595 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.38335	SlogP: 1.09002	Reactive groups: 0

Topological Properties
Globularity: 0.027131	Sterimol/B1: 3.00295	Sterimol/B2: 3.94236	Sterimol/B3: 4.0153
Sterimol/B4: 5.94946	Sterimol/L: 20.4914

Surface and Volume Properties
Accessible surface: 629.082	Positive charged surface: 440.108	Negative charged surface: 182.982	Volume: 334.25
Hydrophobic surface: 478.909	Hydrophilic surface: 150.173

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

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Parent related molecule:

MMs02023554
IFLAB-ZINC04163796