MMsINC Database Search


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MMsINC code: MMs01611119

Type: Neutral
Formula: C₂₃H₂₆N₄O₄

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccccc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C23H26N4O4/c28-22(18-7-3-1-4-8-18)25-13-15-26(16-14-25)23(29)19-9-10-20(21(17-19)27(30)31)24-11-5-2-6-12-24/h1,3-4,7-10,17H,2,5-6,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.21 kcal/mol

Physical Properties
Molecular Weight: 422.485 g/mol	logS: -4.88013	SlogP: 3.1833	Reactive groups: 0

Topological Properties
Globularity: 0.0658676	Sterimol/B1: 2.547	Sterimol/B2: 3.44428	Sterimol/B3: 4.68289
Sterimol/B4: 9.46571	Sterimol/L: 17.5303

Surface and Volume Properties
Accessible surface: 674.559	Positive charged surface: 434.363	Negative charged surface: 240.196	Volume: 394.125
Hydrophobic surface: 537.238	Hydrophilic surface: 137.321

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.