MMsINC Database Search


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MMsINC code: MMs00794439

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)Cc1ccccc1)-c1cc([N+](=O)[O-])ccc1)
C

InChI:

InChI=1/C21H18N4O4/c1-22-17-13-24(12-14-7-4-3-5-8-14)19(18(17)20(26)23(2)21(22)27)15-9-6-10-16(11-15)25(28)29/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9119 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -5.01646	SlogP: 4.0198	Reactive groups: 0

Topological Properties
Globularity: 0.191224	Sterimol/B1: 3.65706	Sterimol/B2: 4.18038	Sterimol/B3: 4.57561
Sterimol/B4: 8.98776	Sterimol/L: 13.1717

Surface and Volume Properties
Accessible surface: 610.497	Positive charged surface: 364.654	Negative charged surface: 245.843	Volume: 356.75
Hydrophobic surface: 449.194	Hydrophilic surface: 161.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.