MMsINC Database Search


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MMsINC code: MMs02754433

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(C)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1cn(nc1)CC

InChI:

InChI=1/C23H22N4O2/c1-3-27-15-16(14-25-27)13-24-23(28)19-12-21(18-9-5-7-11-22(18)29-2)26-20-10-6-4-8-17(19)20/h4-12,14-15H,3,13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.281 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.99027	SlogP: 4.5896	Reactive groups: 0

Topological Properties
Globularity: 0.0239815	Sterimol/B1: 3.01357	Sterimol/B2: 4.30744	Sterimol/B3: 5.84361
Sterimol/B4: 8.3656	Sterimol/L: 18.3001

Surface and Volume Properties
Accessible surface: 684.531	Positive charged surface: 457.042	Negative charged surface: 217.005	Volume: 380.25
Hydrophobic surface: 575.232	Hydrophilic surface: 109.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.