MMsINC Database Search


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MMsINC code: MMs01032298

Type: Neutral
Formula: C₂₃H₂₀N₄O₄

SMILES:

O(C)c1cc(NC(=O)CN2c3ncccc3C(=O)N(Cc3ccccc3)C2=O)ccc1

InChI:

InChI=1/C23H20N4O4/c1-31-18-10-5-9-17(13-18)25-20(28)15-26-21-19(11-6-12-24-21)22(29)27(23(26)30)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1603 kcal/mol

Physical Properties
Molecular Weight: 416.437 g/mol	logS: -4.59375	SlogP: 3.5777	Reactive groups: 0

Topological Properties
Globularity: 0.0666265	Sterimol/B1: 3.77221	Sterimol/B2: 3.96831	Sterimol/B3: 4.52012
Sterimol/B4: 7.67455	Sterimol/L: 20.21

Surface and Volume Properties
Accessible surface: 677.828	Positive charged surface: 445.859	Negative charged surface: 231.969	Volume: 384.5
Hydrophobic surface: 565.058	Hydrophilic surface: 112.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.