MMsINC Database Search


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MMsINC code: MMs02799430

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1nccnc1)Cc1ccccc1)cc(cc2)C

InChI:

InChI=1/C23H20N4O2/c1-16-7-8-20-18(11-16)12-19(22(28)26-20)15-27(14-17-5-3-2-4-6-17)23(29)21-13-24-9-10-25-21/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)=146.364 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -3.93772	SlogP: 3.72952	Reactive groups: 0

Topological Properties
Globularity: 0.0665414	Sterimol/B1: 3.41838	Sterimol/B2: 3.93938	Sterimol/B3: 5.43874
Sterimol/B4: 6.25171	Sterimol/L: 17.703

Surface and Volume Properties
Accessible surface: 617.376	Positive charged surface: 402.601	Negative charged surface: 214.775	Volume: 366.375
Hydrophobic surface: 508.68	Hydrophilic surface: 108.696

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.