MMsINC Database Search


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MMsINC code: MMs03153900

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O(c1cc(ccc1)CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C23H20N4O3/c1-26-22(18-8-6-9-19(14-18)27(28)29)16-25-23(26)24-15-17-7-5-12-21(13-17)30-20-10-3-2-4-11-20/h2-14,16H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.397 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -7.01733	SlogP: 6.0253	Reactive groups: 0

Topological Properties
Globularity: 0.0350804	Sterimol/B1: 3.50772	Sterimol/B2: 3.95288	Sterimol/B3: 4.23364
Sterimol/B4: 5.72505	Sterimol/L: 21.4143

Surface and Volume Properties
Accessible surface: 685.314	Positive charged surface: 389.944	Negative charged surface: 295.37	Volume: 378.625
Hydrophobic surface: 564.944	Hydrophilic surface: 120.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.