MMsINC Database Search


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MMsINC code: MMs00819203

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O=C(Nc1ccc(NC(=O)CC)cc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C20H22N4O4/c1-2-19(25)21-15-6-8-16(9-7-15)22-20(26)14-5-10-17(18(13-14)24(27)28)23-11-3-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.649 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -5.03611	SlogP: 3.7958	Reactive groups: 0

Topological Properties
Globularity: 0.0255805	Sterimol/B1: 2.48689	Sterimol/B2: 4.23156	Sterimol/B3: 4.89777
Sterimol/B4: 5.03966	Sterimol/L: 21.4646

Surface and Volume Properties
Accessible surface: 659.131	Positive charged surface: 410.766	Negative charged surface: 248.365	Volume: 354.875
Hydrophobic surface: 472.78	Hydrophilic surface: 186.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.