MMsINC Database Search


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MMsINC code: MMs00091655

Type: Ionized
Formula: C₁₆H₂₁N₄O₂+

SMILES:

o1nc(nc1C[NH+]1CCC(CC1)C(=O)N)-c1ccc(cc1)C

InChI:

InChI=1/C16H20N4O2/c1-11-2-4-13(5-3-11)16-18-14(22-19-16)10-20-8-6-12(7-9-20)15(17)21/h2-5,12H,6-10H2,1H3,(H2,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5067 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.09213	SlogP: 0.59162	Reactive groups: 0

Topological Properties
Globularity: 0.0548644	Sterimol/B1: 3.08165	Sterimol/B2: 3.19477	Sterimol/B3: 3.55824
Sterimol/B4: 7.02861	Sterimol/L: 16.0805

Surface and Volume Properties
Accessible surface: 559.486	Positive charged surface: 381.074	Negative charged surface: 178.412	Volume: 295.375
Hydrophobic surface: 394.445	Hydrophilic surface: 165.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00091654
ASINEX-ZINC00203397