MMsINC Database Search


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MMsINC code: MMs01916176

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O(C)c1cc2c([nH]c(C)c2C(=O)CN2CCN(CC2)c2ccc([N+](=O)[O-])cc2)
cc1

InChI:

InChI=1/C22H24N4O4/c1-15-22(19-13-18(30-2)7-8-20(19)23-15)21(27)14-24-9-11-25(12-10-24)16-3-5-17(6-4-16)26(28)29/h3-8,13,23H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.29 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -4.90217	SlogP: 3.39802	Reactive groups: 0

Topological Properties
Globularity: 0.0291051	Sterimol/B1: 2.37807	Sterimol/B2: 3.27225	Sterimol/B3: 3.82608
Sterimol/B4: 9.44998	Sterimol/L: 20.611

Surface and Volume Properties
Accessible surface: 677.573	Positive charged surface: 416.952	Negative charged surface: 255.402	Volume: 383
Hydrophobic surface: 519.589	Hydrophilic surface: 157.984

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.