MMsINC Database Search


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MMsINC code: MMs03008827

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C1c2c(nc3n(nc(c3c2-c2ncccc2)C)-c2ccc(cc2)C)CCC1

InChI:

InChI=1/C23H20N4O/c1-14-9-11-16(12-10-14)27-23-20(15(2)26-27)22(17-6-3-4-13-24-17)21-18(25-23)7-5-8-19(21)28/h3-4,6,9-13H,5,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.938 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.01413	SlogP: 4.61831	Reactive groups: 0

Topological Properties
Globularity: 0.0486723	Sterimol/B1: 3.53516	Sterimol/B2: 3.70206	Sterimol/B3: 5.68499
Sterimol/B4: 6.71707	Sterimol/L: 17.1301

Surface and Volume Properties
Accessible surface: 610.666	Positive charged surface: 398.408	Negative charged surface: 206.277	Volume: 360.875
Hydrophobic surface: 567.81	Hydrophilic surface: 42.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.