MMsINC Database Search


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MMsINC code: MMs01195201

Type: Neutral
Formula: C₂₀H₂₄N₄O₄

SMILES:

O=C(N(CC)CC)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N(C)C

InChI:

InChI=1/C20H24N4O4/c1-5-23(6-2)20(26)17-13-15(9-12-18(17)22(3)4)21-19(25)14-7-10-16(11-8-14)24(27)28/h7-13H,5-6H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.197 kcal/mol

Physical Properties
Molecular Weight: 384.436 g/mol	logS: -4.76707	SlogP: 3.3951	Reactive groups: 0

Topological Properties
Globularity: 0.0935012	Sterimol/B1: 2.31145	Sterimol/B2: 3.21416	Sterimol/B3: 5.70005
Sterimol/B4: 9.27792	Sterimol/L: 17.4607

Surface and Volume Properties
Accessible surface: 652.786	Positive charged surface: 402.548	Negative charged surface: 250.239	Volume: 366.375
Hydrophobic surface: 473.77	Hydrophilic surface: 179.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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.