MMsINC Database Search


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MMsINC code: MMs00277384

Type: Neutral
Formula: C₁₉H₂₀N₄O₅

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-
]

InChI:

InChI=1/C19H20N4O5/c1-13-4-3-5-17(14(13)2)20-8-10-21(11-9-20)19(24)16-7-6-15(22(25)26)12-18(16)23(27)28/h3-7,12H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.984 kcal/mol

Physical Properties
Molecular Weight: 384.392 g/mol	logS: -5.51046	SlogP: 3.08224	Reactive groups: 0

Topological Properties
Globularity: 0.124572	Sterimol/B1: 3.33419	Sterimol/B2: 3.66654	Sterimol/B3: 5.21267
Sterimol/B4: 5.98561	Sterimol/L: 17.1907

Surface and Volume Properties
Accessible surface: 597.068	Positive charged surface: 310.74	Negative charged surface: 286.328	Volume: 343.25
Hydrophobic surface: 416.864	Hydrophilic surface: 180.204

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