MMsINC Database Search


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MMsINC code: MMs03106767

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2Nc2ccccc2)cc1

InChI:

InChI=1/C23H20N4O/c1-27(2)23(28)17-10-8-16(9-11-17)18-12-13-21-20(14-18)22(25-15-24-21)26-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.891 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.53252	SlogP: 4.7422	Reactive groups: 0

Topological Properties
Globularity: 0.0163884	Sterimol/B1: 2.82238	Sterimol/B2: 3.28494	Sterimol/B3: 3.81888
Sterimol/B4: 7.79596	Sterimol/L: 19.5113

Surface and Volume Properties
Accessible surface: 647.146	Positive charged surface: 402.556	Negative charged surface: 228.745	Volume: 361.5
Hydrophobic surface: 540.679	Hydrophilic surface: 106.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.