MMsINC Database Search


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MMsINC code: MMs01141797

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(C)C)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H20N4O4/c1-13(2)21-20(25)19-12-18(14-5-4-6-17(11-14)28-3)22-23(19)15-7-9-16(10-8-15)24(26)27/h4-13H,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8378 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -5.72805	SlogP: 3.5943	Reactive groups: 0

Topological Properties
Globularity: 0.0383372	Sterimol/B1: 2.07008	Sterimol/B2: 3.40813	Sterimol/B3: 4.57121
Sterimol/B4: 10.9735	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 660.102	Positive charged surface: 375.372	Negative charged surface: 284.73	Volume: 352.875
Hydrophobic surface: 485.471	Hydrophilic surface: 174.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.