MMsINC Database Search


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MMsINC code: MMs00964072

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCc2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.876 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.61127	SlogP: 4.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0321857	Sterimol/B1: 3.56538	Sterimol/B2: 3.62795	Sterimol/B3: 3.7451
Sterimol/B4: 9.79528	Sterimol/L: 18.8235

Surface and Volume Properties
Accessible surface: 669.507	Positive charged surface: 446.47	Negative charged surface: 217.093	Volume: 369.875
Hydrophobic surface: 568.809	Hydrophilic surface: 100.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.