MMsINC Database Search


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MMsINC code: MMs03035607

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O=C(NCNC(C(=O)NCc1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N4O4/c1-13(17(23)19-11-14-5-3-2-4-6-14)20-12-21-18(24)15-7-9-16(10-8-15)22(25)26/h2-10,13,20H,11-12H2,1H3,(H,19,23)(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9988 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -4.06136	SlogP: 1.843	Reactive groups: 0

Topological Properties
Globularity: 0.0433634	Sterimol/B1: 2.13645	Sterimol/B2: 2.25513	Sterimol/B3: 4.46591
Sterimol/B4: 8.67662	Sterimol/L: 19.3362

Surface and Volume Properties
Accessible surface: 641.918	Positive charged surface: 339.61	Negative charged surface: 302.308	Volume: 332.375
Hydrophobic surface: 432.875	Hydrophilic surface: 209.043

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