MMsINC Database Search


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MMsINC code: MMs00164667

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1cccnc1)Cc1cccnc1)C

InChI:

InChI=1/C23H20N4O2/c1-16-6-7-18-11-20(22(28)26-21(18)10-16)15-27(14-17-4-2-8-24-12-17)23(29)19-5-3-9-25-13-19/h2-13H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.526 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -3.7848	SlogP: 3.72952	Reactive groups: 0

Topological Properties
Globularity: 0.0790905	Sterimol/B1: 2.55839	Sterimol/B2: 4.63061	Sterimol/B3: 6.37337
Sterimol/B4: 6.91281	Sterimol/L: 16.4573

Surface and Volume Properties
Accessible surface: 628.599	Positive charged surface: 410.887	Negative charged surface: 217.712	Volume: 366.5
Hydrophobic surface: 513.337	Hydrophilic surface: 115.262

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.