MMsINC Database Search


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MMsINC code: MMs03024935

Type: Neutral
Formula: C₁₆H₂₀N₄O₂+2

SMILES:

O=C(N)c1ccc[n+](c1)CCCC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C16H18N4O2/c17-15(21)13-5-3-9-19(11-13)7-1-2-8-20-10-4-6-14(12-20)16(18)22/h3-6,9-12H,1-2,7-8H2,(H2-2,17,18,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9665 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -1.30996	SlogP: 0.4726	Reactive groups: 0

Topological Properties
Globularity: 0.0224128	Sterimol/B1: 2.49042	Sterimol/B2: 3.07604	Sterimol/B3: 3.28682
Sterimol/B4: 6.71765	Sterimol/L: 18.5338

Surface and Volume Properties
Accessible surface: 558.4	Positive charged surface: 401.494	Negative charged surface: 156.906	Volume: 293.625
Hydrophobic surface: 295.985	Hydrophilic surface: 262.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.