MMsINC Database Search


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MMsINC code: MMs01946701

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

o1nc(nc1CN(C(C)C)C(=O)Cc1ccccc1[N+](=O)[O-])-c1cc(ccc1)C

InChI:

InChI=1/C21H22N4O4/c1-14(2)24(20(26)12-16-8-4-5-10-18(16)25(27)28)13-19-22-21(23-29-19)17-9-6-7-15(3)11-17/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.607 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -6.97181	SlogP: 4.19929	Reactive groups: 0

Topological Properties
Globularity: 0.0817048	Sterimol/B1: 2.91545	Sterimol/B2: 4.86281	Sterimol/B3: 6.31579
Sterimol/B4: 6.39801	Sterimol/L: 16.667

Surface and Volume Properties
Accessible surface: 646.427	Positive charged surface: 364.017	Negative charged surface: 282.41	Volume: 369.125
Hydrophobic surface: 500.887	Hydrophilic surface: 145.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.