MMsINC Database Search


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MMsINC code: MMs00756286

Type: Ionized
Formula: C₁₈H₂₁N₄O₆+

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C[NH+]1CCN(CC1)c1ccc([N+](=O)[O
-])cc1

InChI:

InChI=1/C18H20N4O6/c1-28-17-11-13(10-16(18(17)23)22(26)27)12-19-6-8-20(9-7-19)14-2-4-15(5-3-14)21(24)25/h2-5,10-11,23H,6-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.402 kcal/mol

Physical Properties
Molecular Weight: 389.388 g/mol	logS: -4.37142	SlogP: 1.3887	Reactive groups: 0

Topological Properties
Globularity: 0.0539963	Sterimol/B1: 2.35869	Sterimol/B2: 3.32592	Sterimol/B3: 3.91962
Sterimol/B4: 8.77006	Sterimol/L: 18.7924

Surface and Volume Properties
Accessible surface: 637.809	Positive charged surface: 386.032	Negative charged surface: 251.777	Volume: 347.75
Hydrophobic surface: 408.171	Hydrophilic surface: 229.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00756285
CHEMBRIDGE-ZINC03880039