MMsINC Database Search


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MMsINC code: MMs00904291

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1cccnc1)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C

InChI:

InChI=1/C23H22N4O/c1-3-17-6-9-20(10-7-17)27-16(2)26-21-13-19(8-11-22(21)27)23(28)25-15-18-5-4-12-24-14-18/h4-14H,3,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4709 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.15977	SlogP: 4.48769	Reactive groups: 0

Topological Properties
Globularity: 0.0395652	Sterimol/B1: 2.26634	Sterimol/B2: 3.19811	Sterimol/B3: 4.03707
Sterimol/B4: 9.78424	Sterimol/L: 18.0047

Surface and Volume Properties
Accessible surface: 678.587	Positive charged surface: 437.007	Negative charged surface: 241.579	Volume: 373
Hydrophobic surface: 566.656	Hydrophilic surface: 111.931

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.