MMsINC Database Search


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MMsINC code: MMs01684495

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(=O)Nc1ncccc1C)-c1ccccc1

InChI:

InChI=1/C23H20N4O2/c1-16-7-6-14-24-22(16)25-23(28)20-15-27(18-8-4-3-5-9-18)26-21(20)17-10-12-19(29-2)13-11-17/h3-15H,1-2H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.172 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.16793	SlogP: 4.50362	Reactive groups: 0

Topological Properties
Globularity: 0.018913	Sterimol/B1: 2.80988	Sterimol/B2: 2.96426	Sterimol/B3: 2.97442
Sterimol/B4: 11.7962	Sterimol/L: 16.8129

Surface and Volume Properties
Accessible surface: 675.723	Positive charged surface: 410.851	Negative charged surface: 264.872	Volume: 372.75
Hydrophobic surface: 604.856	Hydrophilic surface: 70.867

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.