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MMsINC code: MMs00412713

Type: Neutral
Formula: C₂₁H₂₆N₄O₄

SMILES:

O(CC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC1)CC

InChI:

InChI=1/C21H26N4O4/c1-3-23-11-13-24(14-12-23)19-10-9-16(25(27)28)15-17(19)21(26)22-18-7-5-6-8-20(18)29-4-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.318 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -4.82404	SlogP: 3.3877	Reactive groups: 0

Topological Properties
Globularity: 0.0640693	Sterimol/B1: 3.23442	Sterimol/B2: 4.26926	Sterimol/B3: 4.62685
Sterimol/B4: 9.72879	Sterimol/L: 17.8737

Surface and Volume Properties
Accessible surface: 681.133	Positive charged surface: 449.736	Negative charged surface: 231.397	Volume: 379.875
Hydrophobic surface: 520.982	Hydrophilic surface: 160.151

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

MMs00412714
ASINEX-ZINC04954393