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MMsINC code: MMs01086456

Type: Neutral
Formula: C₂₀H₂₂N₄O₅

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)c1cc([N+](=O)[O-])ccc1NC1CCCCC1

InChI:

InChI=1/C20H22N4O5/c1-13-7-8-16(24(28)29)12-19(13)22-20(25)17-11-15(23(26)27)9-10-18(17)21-14-5-3-2-4-6-14/h7-12,14,21H,2-6H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.668 kcal/mol

Physical Properties
Molecular Weight: 398.419 g/mol	logS: -6.3634	SlogP: 4.80832	Reactive groups: 0

Topological Properties
Globularity: 0.0574281	Sterimol/B1: 2.54254	Sterimol/B2: 4.52454	Sterimol/B3: 6.79591
Sterimol/B4: 7.7977	Sterimol/L: 16.0541

Surface and Volume Properties
Accessible surface: 647.751	Positive charged surface: 339.581	Negative charged surface: 308.17	Volume: 358.375
Hydrophobic surface: 461.603	Hydrophilic surface: 186.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.