MMsINC Database Search


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MMsINC code: MMs01086529

Type: Neutral
Formula: C₂₀H₂₂N₄O₅

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCC
C1

InChI:

InChI=1/C20H22N4O5/c1-13-6-7-17(14(2)10-13)21-20(25)16-11-15(23(26)27)12-18(24(28)29)19(16)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.851 kcal/mol

Physical Properties
Molecular Weight: 398.419 g/mol	logS: -6.25128	SlogP: 4.36244	Reactive groups: 0

Topological Properties
Globularity: 0.0570341	Sterimol/B1: 3.42607	Sterimol/B2: 3.5326	Sterimol/B3: 5.4261
Sterimol/B4: 7.6579	Sterimol/L: 16.1885

Surface and Volume Properties
Accessible surface: 605.57	Positive charged surface: 323.226	Negative charged surface: 282.344	Volume: 356.625
Hydrophobic surface: 435.193	Hydrophilic surface: 170.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.