MMsINC Database Search


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MMsINC code: MMs03385895

Type: Neutral
Formula: C₁₆H₂₄N₄O₂+2

SMILES:

O1CC[NH+](CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)C)cc2)C

InChI:

InChI=1/C16H22N4O2/c1-12(21)17-13-3-4-15-14(11-13)18-16(19(15)2)5-6-20-7-9-22-10-8-20/h3-4,11H,5-10H2,1-2H3,(H,17,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1218 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -1.91548	SlogP: -0.23243	Reactive groups: 0

Topological Properties
Globularity: 0.0359757	Sterimol/B1: 2.66846	Sterimol/B2: 3.1932	Sterimol/B3: 3.37925
Sterimol/B4: 6.60846	Sterimol/L: 18.0042

Surface and Volume Properties
Accessible surface: 579.869	Positive charged surface: 459.882	Negative charged surface: 119.987	Volume: 306.875
Hydrophobic surface: 427.512	Hydrophilic surface: 152.357

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