MMsINC Database Search


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MMsINC code: MMs03385896

Type: Neutral
Formula: C₁₇H₂₃N₄O₂+

SMILES:

O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)C)cc1

InChI:

InChI=1/C17H22N4O2/c1-12(22)18-13-4-5-16-15(9-13)19-17-11-20(6-7-21(16)17)10-14-3-2-8-23-14/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,18,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.988 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.43078	SlogP: 1.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0415494	Sterimol/B1: 2.56594	Sterimol/B2: 3.57861	Sterimol/B3: 3.95841
Sterimol/B4: 6.54845	Sterimol/L: 18.3627

Surface and Volume Properties
Accessible surface: 582.331	Positive charged surface: 456.093	Negative charged surface: 126.238	Volume: 307.75
Hydrophobic surface: 459.898	Hydrophilic surface: 122.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.